(4S,5S)-N-but-3-yn-2-yl-4-cyclobutyl-7-ethyl-N-methyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide

C31H36F3N5O4 — CID 177013672

About (4S,5S)-N-but-3-yn-2-yl-4-cyclobutyl-7-ethyl-N-methyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide

(4S,5S)-N-but-3-yn-2-yl-4-cyclobutyl-7-ethyl-N-methyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide (PubChem CID 177013672) has the molecular formula C31H36F3N5O4 and a molecular weight of 599.65 g/mol. Its IUPAC name is (4S,5S)-N-but-3-yn-2-yl-4-cyclobutyl-7-ethyl-N-methyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4S,5S)-N-but-3-yn-2-yl-4-cyclobutyl-7-ethyl-N-methyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide
• PubChem CID: 177013672
• Molecular Formula: C31H36F3N5O4
• Molecular Weight: 599.65 g/mol
• Exact Mass: 599.27
• IUPAC Name: (4S,5S)-N-but-3-yn-2-yl-4-cyclobutyl-7-ethyl-N-methyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide
• SMILES: C#CC(C)N(C)C(=O)c1nn(C2CCOCC2)c2c1[C@H](C1CCC1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CC
• InChI: InChI=1S/C31H36F3N5O4/c1-5-18(3)37(4)29(41)26-24-23(19-9-7-10-19)25(35-27(40)20-11-8-12-21(17-20)31(32,33)34)30(42)38(6-2)28(24)39(36-26)22-13-15-43-16-14-22/h1,8,11-12,17-19,22-23,25H,6-7,9-10,13-16H2,2-4H3,(H,35,40)/t18?,23-,25-/m0/s1
• InChIKey: HTHPVHAPOCMRJC-BOQFIEIISA-N
• XLogP: 4.40
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.65
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-N-but-3-yn-2-yl-4-cyclobutyl-7-ethyl-N-methyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide?

The IUPAC name of (4S,5S)-N-but-3-yn-2-yl-4-cyclobutyl-7-ethyl-N-methyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide (CID 177013672) is (4S,5S)-N-but-3-yn-2-yl-4-cyclobutyl-7-ethyl-N-methyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide.

What is the SMILES notation for (4S,5S)-N-but-3-yn-2-yl-4-cyclobutyl-7-ethyl-N-methyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide?

The canonical SMILES for (4S,5S)-N-but-3-yn-2-yl-4-cyclobutyl-7-ethyl-N-methyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide is C#CC(C)N(C)C(=O)c1nn(C2CCOCC2)c2c1[C@H](C1CCC1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CC.

What is the InChIKey of (4S,5S)-N-but-3-yn-2-yl-4-cyclobutyl-7-ethyl-N-methyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide?

The InChIKey is HTHPVHAPOCMRJC-BOQFIEIISA-N. The full InChI is InChI=1S/C31H36F3N5O4/c1-5-18(3)37(4)29(41)26-24-23(19-9-7-10-19)25(35-27(40)20-11-8-12-21(17-20)31(32,33)34)30(42)38(6-2)28(24)39(36-26)22-13-15-43-16-14-22/h1,8,11-12,17-19,22-23,25H,6-7,9-10,13-16H2,2-4H3,(H,35,40)/t18?,23-,25-/m0/s1.

What are the key properties of (4S,5S)-N-but-3-yn-2-yl-4-cyclobutyl-7-ethyl-N-methyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide?

(4S,5S)-N-but-3-yn-2-yl-4-cyclobutyl-7-ethyl-N-methyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide has a molecular weight of 599.65 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-N-but-3-yn-2-yl-4-cyclobutyl-7-ethyl-N-methyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 177013672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).