(3R)-3-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile

C24H25F3N6O2 — CID 137298337

About (3R)-3-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile

(3R)-3-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile (PubChem CID 137298337) has the molecular formula C24H25F3N6O2 and a molecular weight of 486.50 g/mol. Its IUPAC name is (3R)-3-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile.

Molecular Properties

• Compound Name: (3R)-3-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
• PubChem CID: 137298337
• Molecular Formula: C24H25F3N6O2
• Molecular Weight: 486.50 g/mol
• Exact Mass: 486.20
• IUPAC Name: (3R)-3-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
• SMILES: N#CC1CCOC[C@@H]1n1nc(Nc2ccc(C3(C(F)(F)F)CCCCN3)cc2)c2c(=O)[nH]ccc21
• InChI: InChI=1S/C24H25F3N6O2/c25-24(26,27)23(9-1-2-10-30-23)16-3-5-17(6-4-16)31-21-20-18(7-11-29-22(20)34)33(32-21)19-14-35-12-8-15(19)13-28/h3-7,11,15,19,30H,1-2,8-10,12,14H2,(H,29,34)(H,31,32)/t15?,19-,23?/m0/s1
• InChIKey: IOAJOXMXYOPWMK-PELQFQBLSA-N
• XLogP: 4.10
• TPSA: 107.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.50
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?

The IUPAC name of (3R)-3-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile (CID 137298337) is (3R)-3-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile.

What is the SMILES notation for (3R)-3-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?

The canonical SMILES for (3R)-3-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile is N#CC1CCOC[C@@H]1n1nc(Nc2ccc(C3(C(F)(F)F)CCCCN3)cc2)c2c(=O)[nH]ccc21.

What is the InChIKey of (3R)-3-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?

The InChIKey is IOAJOXMXYOPWMK-PELQFQBLSA-N. The full InChI is InChI=1S/C24H25F3N6O2/c25-24(26,27)23(9-1-2-10-30-23)16-3-5-17(6-4-16)31-21-20-18(7-11-29-22(20)34)33(32-21)19-14-35-12-8-15(19)13-28/h3-7,11,15,19,30H,1-2,8-10,12,14H2,(H,29,34)(H,31,32)/t15?,19-,23?/m0/s1.

What are the key properties of (3R)-3-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?

(3R)-3-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile has a molecular weight of 486.50 g/mol, XLogP of 4.10, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile is sourced from PubChem (CID 137298337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).