N-[[(1S,3R)-1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide

C21H29F3N4O2 — CID 99788790

About N-[[(1S,3R)-1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide

N-[[(1S,3R)-1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 99788790) has the molecular formula C21H29F3N4O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is N-[[(1S,3R)-1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[(1S,3R)-1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide
• PubChem CID: 99788790
• Molecular Formula: C21H29F3N4O2
• Molecular Weight: 426.48 g/mol
• Exact Mass: 426.22
• IUPAC Name: N-[[(1S,3R)-1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide
• SMILES: CC(C)c1cc(C(=O)NC[C@]2(O)CCC[C@@H](C(F)(F)F)C2)c2cnn(C(C)C)c2n1
• InChI: InChI=1S/C21H29F3N4O2/c1-12(2)17-8-15(16-10-26-28(13(3)4)18(16)27-17)19(29)25-11-20(30)7-5-6-14(9-20)21(22,23)24/h8,10,12-14,30H,5-7,9,11H2,1-4H3,(H,25,29)/t14-,20+/m1/s1
• InChIKey: OIISSOBPMDPQCF-VLIAUNLRSA-N
• XLogP: 4.35
• TPSA: 80.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.48
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3R)-1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide?

The IUPAC name of N-[[(1S,3R)-1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide (CID 99788790) is N-[[(1S,3R)-1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide.

What is the SMILES notation for N-[[(1S,3R)-1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide?

The canonical SMILES for N-[[(1S,3R)-1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide is CC(C)c1cc(C(=O)NC[C@]2(O)CCC[C@@H](C(F)(F)F)C2)c2cnn(C(C)C)c2n1.

What is the InChIKey of N-[[(1S,3R)-1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide?

The InChIKey is OIISSOBPMDPQCF-VLIAUNLRSA-N. The full InChI is InChI=1S/C21H29F3N4O2/c1-12(2)17-8-15(16-10-26-28(13(3)4)18(16)27-17)19(29)25-11-20(30)7-5-6-14(9-20)21(22,23)24/h8,10,12-14,30H,5-7,9,11H2,1-4H3,(H,25,29)/t14-,20+/m1/s1.

What are the key properties of N-[[(1S,3R)-1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide?

N-[[(1S,3R)-1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 426.48 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,3R)-1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 99788790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).