(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

C144H152F7N35O25 — CID 159515295

IUPAC(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
SMILESCCOC(=O)C[C@@H](C)O.CCOC(=O)C[C@H](C)Oc1ccc(F)cc1C1CCCN1c1ccn2ncc([N+](=O)[O-])c2n1.C[C@@H](CC(=O)O)Oc1ccc(F)cc1C1CCCN1c1ccn2ncc(N)c2n1.C[C@@H](CC(=O)O)Oc1ccc(F)cc1C1CCCN1c1ccn2ncc([N+](=O)[O-])c2n1.C[C@H]1CC(=O)Nc2cnn3ccc(nc23)N2CCCC2c2cc(F)ccc2O1.C[C@H]1CC(=O)Nc2cnn3ccc(nc23)N2CCC[C@@H]2c2cc(F)ccc2O1.C[C@H]1CC(=O)Nc2cnn3ccc(nc23)N2CCC[C@@H]2c2cc(F)ccc2O1.O=[N+]([O-])c1cnn2ccc(N3CCCC3c3cc(F)ccc3O)nc12
InChIInChI=1S/C22H24FN5O5.C20H20FN5O5.C20H22FN5O3.3C20H20FN5O2.C16H14FN5O3.C6H12O3/c1-3-32-21(29)11-14(2)33-19-7-6-15(23)12-16(19)17-5-4-9-26(17)20-8-10-27-22(25-20)18(13-24-27)28(30)31;1-12(9-19(27)28)31-17-5-4-13(21)10-14(17)15-3-2-7-24(15)18-6-8-25-20(23-18)16(11-22-25)26(29)30;1-12(9-19(27)28)29-17-5-4-13(21)10-14(17)16-3-2-7-25(16)18-6-8-26-20(24-18)15(22)11-23-26;3*1-12-9-19(27)23-15-11-22-26-8-6-18(24-20(15)26)25-7-2-3-16(25)14-10-13(21)4-5-17(14)28-12;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;1-3-9-6(8)4-5(2)7/h6-8,10,12-14,17H,3-5,9,11H2,1-2H3;4-6,8,10-12,15H,2-3,7,9H2,1H3,(H,27,28);4-6,8,10-12,16H,2-3,7,9,22H2,1H3,(H,27,28);3*4-6,8,10-12,16H,2-3,7,9H2,1H3,(H,23,27);3-5,7-9,12,23H,1-2,6H2;5,7H,3-4H2,1-2H3/t14-,17?;12-,15?;2*12-,16?;2*12-,16+;;5-/m000000.1/s1
InChIKeyMBCPZRVLUBPDET-BEXHLXGLSA-N
MW2906.01 g/mol
LogP23.34
Rot. Bonds27

About (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

(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 (PubChem CID 159515295) has the molecular formula C144H152F7N35O25 and a molecular weight of 2906.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159515295
Molecular FormulaC144H152F7N35O25
Molecular Weight2906.01 g/mol
Exact Mass2904.16
IUPAC Name(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
SMILESCCOC(=O)C[C@@H](C)O.CCOC(=O)C[C@H](C)Oc1ccc(F)cc1C1CCCN1c1ccn2ncc([N+](=O)[O-])c2n1.C[C@@H](CC(=O)O)Oc1ccc(F)cc1C1CCCN1c1ccn2ncc(N)c2n1.C[C@@H](CC(=O)O)Oc1ccc(F)cc1C1CCCN1c1ccn2ncc([N+](=O)[O-])c2n1.C[C@H]1CC(=O)Nc2cnn3ccc(nc23)N2CCCC2c2cc(F)ccc2O1.C[C@H]1CC(=O)Nc2cnn3ccc(nc23)N2CCC[C@@H]2c2cc(F)ccc2O1.C[C@H]1CC(=O)Nc2cnn3ccc(nc23)N2CCC[C@@H]2c2cc(F)ccc2O1.O=[N+]([O-])c1cnn2ccc(N3CCCC3c3cc(F)ccc3O)nc12
InChIInChI=1S/C22H24FN5O5.C20H20FN5O5.C20H22FN5O3.3C20H20FN5O2.C16H14FN5O3.C6H12O3/c1-3-32-21(29)11-14(2)33-19-7-6-15(23)12-16(19)17-5-4-9-26(17)20-8-10-27-22(25-20)18(13-24-27)28(30)31;1-12(9-19(27)28)31-17-5-4-13(21)10-14(17)15-3-2-7-24(15)18-6-8-25-20(23-18)16(11-22-25)26(29)30;1-12(9-19(27)28)29-17-5-4-13(21)10-14(17)16-3-2-7-25(16)18-6-8-26-20(24-18)15(22)11-23-26;3*1-12-9-19(27)23-15-11-22-26-8-6-18(24-20(15)26)25-7-2-3-16(25)14-10-13(21)4-5-17(14)28-12;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;1-3-9-6(8)4-5(2)7/h6-8,10,12-14,17H,3-5,9,11H2,1-2H3;4-6,8,10-12,15H,2-3,7,9H2,1H3,(H,27,28);4-6,8,10-12,16H,2-3,7,9,22H2,1H3,(H,27,28);3*4-6,8,10-12,16H,2-3,7,9H2,1H3,(H,23,27);3-5,7-9,12,23H,1-2,6H2;5,7H,3-4H2,1-2H3/t14-,17?;12-,15?;2*12-,16?;2*12-,16+;;5-/m000000.1/s1
InChIKeyMBCPZRVLUBPDET-BEXHLXGLSA-N
XLogP23.34
TPSA699.79 Ų
H-Bond Donors8
H-Bond Acceptors52
Rotatable Bonds27
Heavy Atoms211
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002906.01
LogP ≤ 523.34
H-Bond Donors ≤ 58
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'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC(=O)C[C@@H](C)O.CCOC(=O)C[C@H](C)Oc1ccc(F)cc1C1CCCN1c1ccn2ncc([N+](=O)[O-])c2n1.C[C@@H](CC(=O)O)Oc1ccc(F)cc1C1CCCN1c1ccn2ncc(N)c2n1.C[C@@H](CC(=O)O)Oc1ccc(F)cc1C1CCCN1c1ccn2ncc([N+](=O)[O-])c2n1.C[C@H]1CC(=O)Nc2cnn3ccc(nc23)N2CCCC2c2cc(F)ccc2O1.C[C@H]1CC(=O)Nc2cnn3ccc(nc23)N2CCC[C@@H]2c2cc(F)ccc2O1.C[C@H]1CC(=O)Nc2cnn3ccc(nc23)N2CCC[C@@H]2c2cc(F)ccc2O1.O=[N+]([O-])c1cnn2ccc(N3CCCC3c3cc(F)ccc3O)nc12.
What is the InChIKey of (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?
The InChIKey is MBCPZRVLUBPDET-BEXHLXGLSA-N. The full InChI is InChI=1S/C22H24FN5O5.C20H20FN5O5.C20H22FN5O3.3C20H20FN5O2.C16H14FN5O3.C6H12O3/c1-3-32-21(29)11-14(2)33-19-7-6-15(23)12-16(19)17-5-4-9-26(17)20-8-10-27-22(25-20)18(13-24-27)28(30)31;1-12(9-19(27)28)31-17-5-4-13(21)10-14(17)15-3-2-7-24(15)18-6-8-25-20(23-18)16(11-22-25)26(29)30;1-12(9-19(27)28)29-17-5-4-13(21)10-14(17)16-3-2-7-25(16)18-6-8-26-20(24-18)15(22)11-23-26;3*1-12-9-19(27)23-15-11-22-26-8-6-18(24-20(15)26)25-7-2-3-16(25)14-10-13(21)4-5-17(14)28-12;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;1-3-9-6(8)4-5(2)7/h6-8,10,12-14,17H,3-5,9,11H2,1-2H3;4-6,8,10-12,15H,2-3,7,9H2,1H3,(H,27,28);4-6,8,10-12,16H,2-3,7,9,22H2,1H3,(H,27,28);3*4-6,8,10-12,16H,2-3,7,9H2,1H3,(H,23,27);3-5,7-9,12,23H,1-2,6H2;5,7H,3-4H2,1-2H3/t14-,17?;12-,15?;2*12-,16?;2*12-,16+;;5-/m000000.1/s1.
What are the key properties of (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?
(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 has a molecular weight of 2906.01 g/mol, XLogP of 23.34, 27 rotatable bonds, 8 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159515295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).