2-[(3S)-3-[4-oxo-3-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile

C25H27F3N6O2 — CID 136950630

About 2-[(3S)-3-[4-oxo-3-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile

2-[(3S)-3-[4-oxo-3-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile (PubChem CID 136950630) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is 2-[(3S)-3-[4-oxo-3-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(3S)-3-[4-oxo-3-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
• PubChem CID: 136950630
• Molecular Formula: C25H27F3N6O2
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.21
• IUPAC Name: 2-[(3S)-3-[4-oxo-3-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
• SMILES: N#CC[C@@]1(n2nc(Nc3ccc(C(N4CCCC4)C(F)(F)F)cc3)c3c(=O)[nH]ccc32)CCCOC1
• InChI: InChI=1S/C25H27F3N6O2/c26-25(27,28)21(33-13-1-2-14-33)17-4-6-18(7-5-17)31-22-20-19(8-12-30-23(20)35)34(32-22)24(10-11-29)9-3-15-36-16-24/h4-8,12,21H,1-3,9-10,13-16H2,(H,30,35)(H,31,32)/t21?,24-/m0/s1
• InChIKey: COMMITHXKVJCCP-FHZUCYEKSA-N
• XLogP: 4.59
• TPSA: 98.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[4-oxo-3-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?

The IUPAC name of 2-[(3S)-3-[4-oxo-3-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile (CID 136950630) is 2-[(3S)-3-[4-oxo-3-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile.

What is the SMILES notation for 2-[(3S)-3-[4-oxo-3-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?

The canonical SMILES for 2-[(3S)-3-[4-oxo-3-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile is N#CC[C@@]1(n2nc(Nc3ccc(C(N4CCCC4)C(F)(F)F)cc3)c3c(=O)[nH]ccc32)CCCOC1.

What is the InChIKey of 2-[(3S)-3-[4-oxo-3-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?

The InChIKey is COMMITHXKVJCCP-FHZUCYEKSA-N. The full InChI is InChI=1S/C25H27F3N6O2/c26-25(27,28)21(33-13-1-2-14-33)17-4-6-18(7-5-17)31-22-20-19(8-12-30-23(20)35)34(32-22)24(10-11-29)9-3-15-36-16-24/h4-8,12,21H,1-3,9-10,13-16H2,(H,30,35)(H,31,32)/t21?,24-/m0/s1.

What are the key properties of 2-[(3S)-3-[4-oxo-3-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?

2-[(3S)-3-[4-oxo-3-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile has a molecular weight of 500.53 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[4-oxo-3-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile is sourced from PubChem (CID 136950630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).