(4S,5S)-N-(cyanomethyl)-4-cyclopentyl-N-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide;molecular hydrogen

C32H39F3N6O4 — CID 177013088

About (4S,5S)-N-(cyanomethyl)-4-cyclopentyl-N-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide;molecular hydrogen

(4S,5S)-N-(cyanomethyl)-4-cyclopentyl-N-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide;molecular hydrogen (PubChem CID 177013088) has the molecular formula C32H39F3N6O4 and a molecular weight of 628.70 g/mol. Its IUPAC name is (4S,5S)-N-(cyanomethyl)-4-cyclopentyl-N-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: (4S,5S)-N-(cyanomethyl)-4-cyclopentyl-N-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide;molecular hydrogen
• PubChem CID: 177013088
• Molecular Formula: C32H39F3N6O4
• Molecular Weight: 628.70 g/mol
• Exact Mass: 628.30
• IUPAC Name: (4S,5S)-N-(cyanomethyl)-4-cyclopentyl-N-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide;molecular hydrogen
• SMILES: CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](C2CCCC2)c2c(C(=O)N(CC#N)C3CC3)nn(C3CCOCC3)c21.[H][H]
• InChI: InChI=1S/C32H37F3N6O4.H2/c1-2-39-29-25(27(31(44)40(15-14-36)22-10-11-22)38-41(29)23-12-16-45-17-13-23)24(19-6-3-4-7-19)26(30(39)43)37-28(42)20-8-5-9-21(18-20)32(33,34)35;/h5,8-9,18-19,22-24,26H,2-4,6-7,10-13,15-17H2,1H3,(H,37,42);1H/t24-,26-;/m0./s1
• InChIKey: XLRWPTOWOXSNIK-YLQNXEDKSA-N
• XLogP: 5.07
• TPSA: 120.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.70
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-N-(cyanomethyl)-4-cyclopentyl-N-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide;molecular hydrogen?

The IUPAC name of (4S,5S)-N-(cyanomethyl)-4-cyclopentyl-N-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide;molecular hydrogen (CID 177013088) is (4S,5S)-N-(cyanomethyl)-4-cyclopentyl-N-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide;molecular hydrogen.

What is the SMILES notation for (4S,5S)-N-(cyanomethyl)-4-cyclopentyl-N-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide;molecular hydrogen?

The canonical SMILES for (4S,5S)-N-(cyanomethyl)-4-cyclopentyl-N-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide;molecular hydrogen is CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](C2CCCC2)c2c(C(=O)N(CC#N)C3CC3)nn(C3CCOCC3)c21.[H][H].

What is the InChIKey of (4S,5S)-N-(cyanomethyl)-4-cyclopentyl-N-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide;molecular hydrogen?

The InChIKey is XLRWPTOWOXSNIK-YLQNXEDKSA-N. The full InChI is InChI=1S/C32H37F3N6O4.H2/c1-2-39-29-25(27(31(44)40(15-14-36)22-10-11-22)38-41(29)23-12-16-45-17-13-23)24(19-6-3-4-7-19)26(30(39)43)37-28(42)20-8-5-9-21(18-20)32(33,34)35;/h5,8-9,18-19,22-24,26H,2-4,6-7,10-13,15-17H2,1H3,(H,37,42);1H/t24-,26-;/m0./s1.

What are the key properties of (4S,5S)-N-(cyanomethyl)-4-cyclopentyl-N-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide;molecular hydrogen?

(4S,5S)-N-(cyanomethyl)-4-cyclopentyl-N-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide;molecular hydrogen has a molecular weight of 628.70 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-N-(cyanomethyl)-4-cyclopentyl-N-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide;molecular hydrogen is sourced from PubChem (CID 177013088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).