1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]benzaldehyde;(3R)-1-chloropyrrolidin-3-ol

C62H53ClF6N12O7 — CID 158992442

About 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]benzaldehyde;(3R)-1-chloropyrrolidin-3-ol

1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]benzaldehyde;(3R)-1-chloropyrrolidin-3-ol (PubChem CID 158992442) has the molecular formula C62H53ClF6N12O7 and a molecular weight of 1227.62 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]benzaldehyde;(3R)-1-chloropyrrolidin-3-ol.

Molecular Properties

• Compound Name: 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]benzaldehyde;(3R)-1-chloropyrrolidin-3-ol
• PubChem CID: 158992442
• Molecular Formula: C62H53ClF6N12O7
• Molecular Weight: 1227.62 g/mol
• Exact Mass: 1226.38
• IUPAC Name: 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]benzaldehyde;(3R)-1-chloropyrrolidin-3-ol
• SMILES: Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5C=O)cc3)CC4)cc12.Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CC[C@@H](O)C5)cc3)CC4)cc12.O[C@@H]1CCN(Cl)C1
• InChI: InChI=1S/C31H27F3N6O3.C27H18F3N5O3.C4H8ClNO/c32-31(33,34)28-24-12-14-39(30(42)27(24)40(36-28)21-9-10-26-25(15-21)29(35)37-43-26)20-7-5-18(6-8-20)23-4-2-1-3-19(23)16-38-13-11-22(41)17-38;28-27(29,30)24-20-11-12-34(17-7-5-15(6-8-17)19-4-2-1-3-16(19)14-36)26(37)23(20)35(32-24)18-9-10-22-21(13-18)25(31)33-38-22;5-6-2-1-4(7)3-6/h1-10,15,22,41H,11-14,16-17H2,(H2,35,37);1-10,13-14H,11-12H2,(H2,31,33);4,7H,1-3H2/t22-;;4-/m1.1/s1
• InChIKey: JQIFPENKFOVGKW-BGXFSNJWSA-N
• XLogP: 10.55
• TPSA: 244.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1227.62
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]benzaldehyde;(3R)-1-chloropyrrolidin-3-ol?

The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]benzaldehyde;(3R)-1-chloropyrrolidin-3-ol (CID 158992442) is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]benzaldehyde;(3R)-1-chloropyrrolidin-3-ol.

What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]benzaldehyde;(3R)-1-chloropyrrolidin-3-ol?

The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]benzaldehyde;(3R)-1-chloropyrrolidin-3-ol is Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5C=O)cc3)CC4)cc12.Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CC[C@@H](O)C5)cc3)CC4)cc12.O[C@@H]1CCN(Cl)C1.

What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]benzaldehyde;(3R)-1-chloropyrrolidin-3-ol?

The InChIKey is JQIFPENKFOVGKW-BGXFSNJWSA-N. The full InChI is InChI=1S/C31H27F3N6O3.C27H18F3N5O3.C4H8ClNO/c32-31(33,34)28-24-12-14-39(30(42)27(24)40(36-28)21-9-10-26-25(15-21)29(35)37-43-26)20-7-5-18(6-8-20)23-4-2-1-3-19(23)16-38-13-11-22(41)17-38;28-27(29,30)24-20-11-12-34(17-7-5-15(6-8-17)19-4-2-1-3-16(19)14-36)26(37)23(20)35(32-24)18-9-10-22-21(13-18)25(31)33-38-22;5-6-2-1-4(7)3-6/h1-10,15,22,41H,11-14,16-17H2,(H2,35,37);1-10,13-14H,11-12H2,(H2,31,33);4,7H,1-3H2/t22-;;4-/m1.1/s1.

What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]benzaldehyde;(3R)-1-chloropyrrolidin-3-ol?

1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]benzaldehyde;(3R)-1-chloropyrrolidin-3-ol has a molecular weight of 1227.62 g/mol, XLogP of 10.55, 9 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]benzaldehyde;(3R)-1-chloropyrrolidin-3-ol is sourced from PubChem (CID 158992442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).