4-[2-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-4-fluorophenyl]butanoic acid;but-3-yn-1-ol;4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenol;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]but-3-ynoic acid;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]but-3-yn-1-ol;[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl] trifluoromethanesulfonate;(6S)-9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R)-9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;methane

C159H157F11N40O21S — CID 159608091

IUPAC4-[2-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-4-fluorophenyl]butanoic acid;but-3-yn-1-ol;4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenol;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]but-3-ynoic acid;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]but-3-yn-1-ol;[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl] trifluoromethanesulfonate;(6S)-9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R)-9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;methane
SMILESC.C.C#CCCO.Nc1cnn2ccc(N3CCCC3c3cc(F)ccc3CCCC(=O)O)nc12.O=C(O)CC#Cc1ccc(F)cc1C1CCCN1c1ccn2ncc([N+](=O)[O-])c2n1.O=C1CCCc2ccc(F)cc2C2CCCN2c2ccn3ncc(c3n2)N1.O=C1CCCc2ccc(F)cc2[C@@H]2CCCN2c2ccn3ncc(c3n2)N1.O=C1CCCc2ccc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)N1.O=[N+]([O-])c1cnn2ccc(N3CCCC3c3cc(F)ccc3C#CCCO)nc12.O=[N+]([O-])c1cnn2ccc(N3CCCC3c3cc(F)ccc3O)nc12.O=[N+]([O-])c1cnn2ccc(N3CCCC3c3cc(F)ccc3OS(=O)(=O)C(F)(F)F)nc12
InChIInChI=1S/C20H16FN5O4.C20H18FN5O3.C20H22FN5O2.3C20H20FN5O.C17H13F4N5O5S.C16H14FN5O3.C4H6O.2CH4/c21-14-7-6-13(3-1-5-19(27)28)15(11-14)16-4-2-9-24(16)18-8-10-25-20(23-18)17(12-22-25)26(29)30;21-15-7-6-14(4-1-2-11-27)16(12-15)17-5-3-9-24(17)19-8-10-25-20(23-19)18(13-22-25)26(28)29;21-14-7-6-13(3-1-5-19(27)28)15(11-14)17-4-2-9-25(17)18-8-10-26-20(24-18)16(22)12-23-26;3*21-14-7-6-13-3-1-5-19(27)23-16-12-22-26-10-8-18(24-20(16)26)25-9-2-4-17(25)15(13)11-14;18-10-3-4-14(31-32(29,30)17(19,20)21)11(8-10)12-2-1-6-24(12)15-5-7-25-16(23-15)13(9-22-25)26(27)28;17-10-3-4-14(23)11(8-10)12-2-1-6-20(12)15-5-7-21-16(19-15)13(9-18-21)22(24)25;1-2-3-4-5;;/h6-8,10-12,16H,2,4-5,9H2,(H,27,28);6-8,10,12-13,17,27H,2-3,5,9,11H2;6-8,10-12,17H,1-5,9,22H2,(H,27,28);3*6-8,10-12,17H,1-5,9H2,(H,23,27);3-5,7-9,12H,1-2,6H2;3-5,7-9,12,23H,1-2,6H2;1,5H,3-4H2;2*1H4/t;;;2*17-;;;;;;/m...10....../s1
InChIKeyMMIGTJGKAWTQKD-MKXQWGJMSA-N
MW3205.31 g/mol
LogP26.89
Rot. Bonds23

About 4-[2-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-4-fluorophenyl]butanoic acid;but-3-yn-1-ol;4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenol;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]but-3-ynoic acid;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]but-3-yn-1-ol;[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl] trifluoromethanesulfonate;(6S)-9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R)-9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;methane

4-[2-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-4-fluorophenyl]butanoic acid;but-3-yn-1-ol;4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenol;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]but-3-ynoic acid;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]but-3-yn-1-ol;[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl] trifluoromethanesulfonate;(6S)-9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R)-9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;methane (PubChem CID 159608091) has the molecular formula C159H157F11N40O21S and a molecular weight of 3205.31 g/mol. Its IUPAC name is 4-[2-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-4-fluorophenyl]butanoic acid;but-3-yn-1-ol;4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenol;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]but-3-ynoic acid;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]but-3-yn-1-ol;[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl] trifluoromethanesulfonate;(6S)-9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R)-9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;methane.

Molecular Properties

Compound Name4-[2-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-4-fluorophenyl]butanoic acid;but-3-yn-1-ol;4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenol;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]but-3-ynoic acid;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]but-3-yn-1-ol;[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl] trifluoromethanesulfonate;(6S)-9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R)-9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;methane
PubChem CID159608091
Molecular FormulaC159H157F11N40O21S
Molecular Weight3205.31 g/mol
Exact Mass3203.20
IUPAC Name4-[2-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-4-fluorophenyl]butanoic acid;but-3-yn-1-ol;4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenol;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]but-3-ynoic acid;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]but-3-yn-1-ol;[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl] trifluoromethanesulfonate;(6S)-9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R)-9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;methane
SMILESC.C.C#CCCO.Nc1cnn2ccc(N3CCCC3c3cc(F)ccc3CCCC(=O)O)nc12.O=C(O)CC#Cc1ccc(F)cc1C1CCCN1c1ccn2ncc([N+](=O)[O-])c2n1.O=C1CCCc2ccc(F)cc2C2CCCN2c2ccn3ncc(c3n2)N1.O=C1CCCc2ccc(F)cc2[C@@H]2CCCN2c2ccn3ncc(c3n2)N1.O=C1CCCc2ccc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)N1.O=[N+]([O-])c1cnn2ccc(N3CCCC3c3cc(F)ccc3C#CCCO)nc12.O=[N+]([O-])c1cnn2ccc(N3CCCC3c3cc(F)ccc3O)nc12.O=[N+]([O-])c1cnn2ccc(N3CCCC3c3cc(F)ccc3OS(=O)(=O)C(F)(F)F)nc12
InChIInChI=1S/C20H16FN5O4.C20H18FN5O3.C20H22FN5O2.3C20H20FN5O.C17H13F4N5O5S.C16H14FN5O3.C4H6O.2CH4/c21-14-7-6-13(3-1-5-19(27)28)15(11-14)16-4-2-9-24(16)18-8-10-25-20(23-18)17(12-22-25)26(29)30;21-15-7-6-14(4-1-2-11-27)16(12-15)17-5-3-9-24(17)19-8-10-25-20(23-19)18(13-22-25)26(28)29;21-14-7-6-13(3-1-5-19(27)28)15(11-14)17-4-2-9-25(17)18-8-10-26-20(24-18)16(22)12-23-26;3*21-14-7-6-13-3-1-5-19(27)23-16-12-22-26-10-8-18(24-20(16)26)25-9-2-4-17(25)15(13)11-14;18-10-3-4-14(31-32(29,30)17(19,20)21)11(8-10)12-2-1-6-24(12)15-5-7-25-16(23-15)13(9-22-25)26(27)28;17-10-3-4-14(23)11(8-10)12-2-1-6-20(12)15-5-7-21-16(19-15)13(9-18-21)22(24)25;1-2-3-4-5;;/h6-8,10-12,16H,2,4-5,9H2,(H,27,28);6-8,10,12-13,17,27H,2-3,5,9,11H2;6-8,10-12,17H,1-5,9,22H2,(H,27,28);3*6-8,10-12,17H,1-5,9H2,(H,23,27);3-5,7-9,12H,1-2,6H2;3-5,7-9,12,23H,1-2,6H2;1,5H,3-4H2;2*1H4/t;;;2*17-;;;;;;/m...10....../s1
InChIKeyMMIGTJGKAWTQKD-MKXQWGJMSA-N
XLogP26.89
TPSA731.98 Ų
H-Bond Donors9
H-Bond Acceptors52
Rotatable Bonds23
Heavy Atoms232
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003205.31
LogP ≤ 526.89
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 4-[2-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-4-fluorophenyl]butanoic acid;but-3-yn-1-ol;4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenol;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]but-3-ynoic acid;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]but-3-yn-1-ol;[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl] trifluoromethanesulfonate;(6S)-9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R)-9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;methane with MolForge

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Related Compounds

CID 158053868
CID 158053868
3-[2-[(1R)-1-[(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-4-fluorophenoxy]propanoic acid;deuterio(fluoro)methane;ethyl 3-[4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]propanoate;ethyl 3-hydroxypropanoate;(3R)-6-fluoro-3-methyl-10-oxa-2,14,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenol;3-[4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]propanoic acid;tritide
CID 157251847
(3S)-3-[2-[(1R)-1-[(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-4-fluorophenoxy]butanoic acid;ethyl (3S)-3-[4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]butanoate;ethyl (3R)-3-hydroxybutanoate;(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,14,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenol;(3S)-3-[4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]butanoic acid
CID 159233675
(3S)-3-[2-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-4-fluorophenoxy]butanoic acid;ethyl (3S)-3-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]butanoate;ethyl (3R)-3-hydroxybutanoate;bis((6R,14S)-9-fluoro-14-methyl-13-oxa-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one);(14S)-9-fluoro-14-methyl-13-oxa-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenol;(3S)-3-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]butanoic acid
CID 159515295
CID 162025522
CID 162025522

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-4-fluorophenyl]butanoic acid;but-3-yn-1-ol;4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenol;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]but-3-ynoic acid;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]but-3-yn-1-ol;[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl] trifluoromethanesulfonate;(6S)-9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R)-9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;methane?
The IUPAC name of 4-[2-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-4-fluorophenyl]butanoic acid;but-3-yn-1-ol;4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenol;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]but-3-ynoic acid;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]but-3-yn-1-ol;[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl] trifluoromethanesulfonate;(6S)-9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R)-9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;methane (CID 159608091) is 4-[2-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-4-fluorophenyl]butanoic acid;but-3-yn-1-ol;4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenol;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]but-3-ynoic acid;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]but-3-yn-1-ol;[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl] trifluoromethanesulfonate;(6S)-9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R)-9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;methane.
What is the SMILES notation for 4-[2-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-4-fluorophenyl]butanoic acid;but-3-yn-1-ol;4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenol;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]but-3-ynoic acid;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]but-3-yn-1-ol;[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl] trifluoromethanesulfonate;(6S)-9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R)-9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;methane?
The canonical SMILES for 4-[2-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-4-fluorophenyl]butanoic acid;but-3-yn-1-ol;4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenol;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]but-3-ynoic acid;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]but-3-yn-1-ol;[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl] trifluoromethanesulfonate;(6S)-9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R)-9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;methane is C.C.C#CCCO.Nc1cnn2ccc(N3CCCC3c3cc(F)ccc3CCCC(=O)O)nc12.O=C(O)CC#Cc1ccc(F)cc1C1CCCN1c1ccn2ncc([N+](=O)[O-])c2n1.O=C1CCCc2ccc(F)cc2C2CCCN2c2ccn3ncc(c3n2)N1.O=C1CCCc2ccc(F)cc2[C@@H]2CCCN2c2ccn3ncc(c3n2)N1.O=C1CCCc2ccc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)N1.O=[N+]([O-])c1cnn2ccc(N3CCCC3c3cc(F)ccc3C#CCCO)nc12.O=[N+]([O-])c1cnn2ccc(N3CCCC3c3cc(F)ccc3O)nc12.O=[N+]([O-])c1cnn2ccc(N3CCCC3c3cc(F)ccc3OS(=O)(=O)C(F)(F)F)nc12.
What is the InChIKey of 4-[2-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-4-fluorophenyl]butanoic acid;but-3-yn-1-ol;4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenol;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]but-3-ynoic acid;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]but-3-yn-1-ol;[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl] trifluoromethanesulfonate;(6S)-9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R)-9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;methane?
The InChIKey is MMIGTJGKAWTQKD-MKXQWGJMSA-N. The full InChI is InChI=1S/C20H16FN5O4.C20H18FN5O3.C20H22FN5O2.3C20H20FN5O.C17H13F4N5O5S.C16H14FN5O3.C4H6O.2CH4/c21-14-7-6-13(3-1-5-19(27)28)15(11-14)16-4-2-9-24(16)18-8-10-25-20(23-18)17(12-22-25)26(29)30;21-15-7-6-14(4-1-2-11-27)16(12-15)17-5-3-9-24(17)19-8-10-25-20(23-19)18(13-22-25)26(28)29;21-14-7-6-13(3-1-5-19(27)28)15(11-14)17-4-2-9-25(17)18-8-10-26-20(24-18)16(22)12-23-26;3*21-14-7-6-13-3-1-5-19(27)23-16-12-22-26-10-8-18(24-20(16)26)25-9-2-4-17(25)15(13)11-14;18-10-3-4-14(31-32(29,30)17(19,20)21)11(8-10)12-2-1-6-24(12)15-5-7-25-16(23-15)13(9-22-25)26(27)28;17-10-3-4-14(23)11(8-10)12-2-1-6-20(12)15-5-7-21-16(19-15)13(9-18-21)22(24)25;1-2-3-4-5;;/h6-8,10-12,16H,2,4-5,9H2,(H,27,28);6-8,10,12-13,17,27H,2-3,5,9,11H2;6-8,10-12,17H,1-5,9,22H2,(H,27,28);3*6-8,10-12,17H,1-5,9H2,(H,23,27);3-5,7-9,12H,1-2,6H2;3-5,7-9,12,23H,1-2,6H2;1,5H,3-4H2;2*1H4/t;;;2*17-;;;;;;/m...10....../s1.
What are the key properties of 4-[2-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-4-fluorophenyl]butanoic acid;but-3-yn-1-ol;4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenol;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]but-3-ynoic acid;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]but-3-yn-1-ol;[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl] trifluoromethanesulfonate;(6S)-9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R)-9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;methane?
4-[2-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-4-fluorophenyl]butanoic acid;but-3-yn-1-ol;4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenol;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]but-3-ynoic acid;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]but-3-yn-1-ol;[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl] trifluoromethanesulfonate;(6S)-9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R)-9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;methane has a molecular weight of 3205.31 g/mol, XLogP of 26.89, 23 rotatable bonds, 9 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-4-fluorophenyl]butanoic acid;but-3-yn-1-ol;4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenol;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]but-3-ynoic acid;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]but-3-yn-1-ol;[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl] trifluoromethanesulfonate;(6S)-9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R)-9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;methane is sourced from PubChem (CID 159608091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).