(3R)-3-[(3aR)-3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-[4-(hydroxymethyl)phenyl]-2,2-dimethylpentanamide

C29H34F3N5O4 — CID 140845668

About (3R)-3-[(3aR)-3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-[4-(hydroxymethyl)phenyl]-2,2-dimethylpentanamide

(3R)-3-[(3aR)-3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-[4-(hydroxymethyl)phenyl]-2,2-dimethylpentanamide (PubChem CID 140845668) has the molecular formula C29H34F3N5O4 and a molecular weight of 573.62 g/mol. Its IUPAC name is (3R)-3-[(3aR)-3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-[4-(hydroxymethyl)phenyl]-2,2-dimethylpentanamide.

Molecular Properties

• Compound Name: (3R)-3-[(3aR)-3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-[4-(hydroxymethyl)phenyl]-2,2-dimethylpentanamide
• PubChem CID: 140845668
• Molecular Formula: C29H34F3N5O4
• Molecular Weight: 573.62 g/mol
• Exact Mass: 573.26
• IUPAC Name: (3R)-3-[(3aR)-3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-[4-(hydroxymethyl)phenyl]-2,2-dimethylpentanamide
• SMILES: CC(C)(C(N)=O)[C@@H](CCc1ccc(CO)cc1)C(=O)N1CCC2=NN(CC(F)(F)F)C(=O)[C@]2(Cc2ccccn2)C1
• InChI: InChI=1S/C29H34F3N5O4/c1-27(2,25(33)40)22(11-10-19-6-8-20(16-38)9-7-19)24(39)36-14-12-23-28(17-36,15-21-5-3-4-13-34-21)26(41)37(35-23)18-29(30,31)32/h3-9,13,22,38H,10-12,14-18H2,1-2H3,(H2,33,40)/t22-,28+/m0/s1
• InChIKey: KEFCCDJITUFSSH-RBISFHTESA-N
• XLogP: 2.86
• TPSA: 129.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.62
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3aR)-3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-[4-(hydroxymethyl)phenyl]-2,2-dimethylpentanamide?

The IUPAC name of (3R)-3-[(3aR)-3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-[4-(hydroxymethyl)phenyl]-2,2-dimethylpentanamide (CID 140845668) is (3R)-3-[(3aR)-3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-[4-(hydroxymethyl)phenyl]-2,2-dimethylpentanamide.

What is the SMILES notation for (3R)-3-[(3aR)-3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-[4-(hydroxymethyl)phenyl]-2,2-dimethylpentanamide?

The canonical SMILES for (3R)-3-[(3aR)-3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-[4-(hydroxymethyl)phenyl]-2,2-dimethylpentanamide is CC(C)(C(N)=O)[C@@H](CCc1ccc(CO)cc1)C(=O)N1CCC2=NN(CC(F)(F)F)C(=O)[C@]2(Cc2ccccn2)C1.

What is the InChIKey of (3R)-3-[(3aR)-3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-[4-(hydroxymethyl)phenyl]-2,2-dimethylpentanamide?

The InChIKey is KEFCCDJITUFSSH-RBISFHTESA-N. The full InChI is InChI=1S/C29H34F3N5O4/c1-27(2,25(33)40)22(11-10-19-6-8-20(16-38)9-7-19)24(39)36-14-12-23-28(17-36,15-21-5-3-4-13-34-21)26(41)37(35-23)18-29(30,31)32/h3-9,13,22,38H,10-12,14-18H2,1-2H3,(H2,33,40)/t22-,28+/m0/s1.

What are the key properties of (3R)-3-[(3aR)-3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-[4-(hydroxymethyl)phenyl]-2,2-dimethylpentanamide?

(3R)-3-[(3aR)-3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-[4-(hydroxymethyl)phenyl]-2,2-dimethylpentanamide has a molecular weight of 573.62 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(3aR)-3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-[4-(hydroxymethyl)phenyl]-2,2-dimethylpentanamide is sourced from PubChem (CID 140845668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).