(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

C94H102F5N25O21 — CID 159233675

About (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

(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 (PubChem CID 159233675) has the molecular formula C94H102F5N25O21 and a molecular weight of 2012.99 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 159233675
• Molecular Formula: C94H102F5N25O21
• Molecular Weight: 2012.99 g/mol
• Exact Mass: 2011.76
• IUPAC Name: (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
• SMILES: CCOC(=O)C[C@@H](C)O.CCOC(=O)C[C@H](C)Oc1ccc(F)cc1[C@@H](C)Nc1ccn2ncc([N+](=O)[O-])c2n1.C[C@@H](CC(=O)O)Oc1ccc(F)cc1[C@@H](C)Nc1ccn2ncc(N)c2n1.C[C@@H](CC(=O)O)Oc1ccc(F)cc1[C@@H](C)Nc1ccn2ncc([N+](=O)[O-])c2n1.C[C@@H](Nc1ccn2ncc([N+](=O)[O-])c2n1)c1cc(F)ccc1O.C[C@H]1CC(=O)Nc2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
• InChI: InChI=1S/C20H22FN5O5.C18H18FN5O5.C18H20FN5O3.C18H18FN5O2.C14H12FN5O3.C6H12O3/c1-4-30-19(27)9-12(2)31-17-6-5-14(21)10-15(17)13(3)23-18-7-8-25-20(24-18)16(11-22-25)26(28)29;1-10(7-17(25)26)29-15-4-3-12(19)8-13(15)11(2)21-16-5-6-23-18(22-16)14(9-20-23)24(27)28;1-10(7-17(25)26)27-15-4-3-12(19)8-13(15)11(2)22-16-5-6-24-18(23-16)14(20)9-21-24;1-10-7-17(25)22-14-9-20-24-6-5-16(23-18(14)24)21-11(2)13-8-12(19)3-4-15(13)26-10;1-8(10-6-9(15)2-3-12(10)21)17-13-4-5-19-14(18-13)11(7-16-19)20(22)23;1-3-9-6(8)4-5(2)7/h5-8,10-13H,4,9H2,1-3H3,(H,23,24);3-6,8-11H,7H2,1-2H3,(H,21,22)(H,25,26);3-6,8-11H,7,20H2,1-2H3,(H,22,23)(H,25,26);3-6,8-11H,7H2,1-2H3,(H,21,23)(H,22,25);2-8,21H,1H3,(H,17,18);5,7H,3-4H2,1-2H3/t12-,13+;3*10-,11+;8-;5-/m000011/s1
• InChIKey: KTFCTSOEBKGJDF-AYELOSIVSA-N
• XLogP: 15.85
• TPSA: 600.22 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 40
• Rotatable Bonds: 31
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2012.99
LogP ≤ 5	15.85
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	40

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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCOC(=O)C[C@@H](C)O.CCOC(=O)C[C@H](C)Oc1ccc(F)cc1[C@@H](C)Nc1ccn2ncc([N+](=O)[O-])c2n1.C[C@@H](CC(=O)O)Oc1ccc(F)cc1[C@@H](C)Nc1ccn2ncc(N)c2n1.C[C@@H](CC(=O)O)Oc1ccc(F)cc1[C@@H](C)Nc1ccn2ncc([N+](=O)[O-])c2n1.C[C@@H](Nc1ccn2ncc([N+](=O)[O-])c2n1)c1cc(F)ccc1O.C[C@H]1CC(=O)Nc2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1.

What is the InChIKey of (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?

The InChIKey is KTFCTSOEBKGJDF-AYELOSIVSA-N. The full InChI is InChI=1S/C20H22FN5O5.C18H18FN5O5.C18H20FN5O3.C18H18FN5O2.C14H12FN5O3.C6H12O3/c1-4-30-19(27)9-12(2)31-17-6-5-14(21)10-15(17)13(3)23-18-7-8-25-20(24-18)16(11-22-25)26(28)29;1-10(7-17(25)26)29-15-4-3-12(19)8-13(15)11(2)21-16-5-6-23-18(22-16)14(9-20-23)24(27)28;1-10(7-17(25)26)27-15-4-3-12(19)8-13(15)11(2)22-16-5-6-24-18(23-16)14(20)9-21-24;1-10-7-17(25)22-14-9-20-24-6-5-16(23-18(14)24)21-11(2)13-8-12(19)3-4-15(13)26-10;1-8(10-6-9(15)2-3-12(10)21)17-13-4-5-19-14(18-13)11(7-16-19)20(22)23;1-3-9-6(8)4-5(2)7/h5-8,10-13H,4,9H2,1-3H3,(H,23,24);3-6,8-11H,7H2,1-2H3,(H,21,22)(H,25,26);3-6,8-11H,7,20H2,1-2H3,(H,22,23)(H,25,26);3-6,8-11H,7H2,1-2H3,(H,21,23)(H,22,25);2-8,21H,1H3,(H,17,18);5,7H,3-4H2,1-2H3/t12-,13+;3*10-,11+;8-;5-/m000011/s1.

What are the key properties of (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?

(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 has a molecular weight of 2012.99 g/mol, XLogP of 15.85, 31 rotatable bonds, 11 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 159233675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).