(4R,5R)-N-(cyanomethyl)-N,4-dicyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide

C30H33F3N6O4 — CID 176733878

About (4R,5R)-N-(cyanomethyl)-N,4-dicyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide

(4R,5R)-N-(cyanomethyl)-N,4-dicyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide (PubChem CID 176733878) has the molecular formula C30H33F3N6O4 and a molecular weight of 598.63 g/mol. Its IUPAC name is (4R,5R)-N-(cyanomethyl)-N,4-dicyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-N-(cyanomethyl)-N,4-dicyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide
• PubChem CID: 176733878
• Molecular Formula: C30H33F3N6O4
• Molecular Weight: 598.63 g/mol
• Exact Mass: 598.25
• IUPAC Name: (4R,5R)-N-(cyanomethyl)-N,4-dicyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide
• SMILES: CCN1C(=O)[C@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@H](C2CC2)c2c(C(=O)N(CC#N)C3CC3)nn(C3CCOCC3)c21
• InChI: InChI=1S/C30H33F3N6O4/c1-2-37-27-23(25(29(42)38(13-12-34)20-8-9-20)36-39(27)21-10-14-43-15-11-21)22(17-6-7-17)24(28(37)41)35-26(40)18-4-3-5-19(16-18)30(31,32)33/h3-5,16-17,20-22,24H,2,6-11,13-15H2,1H3,(H,35,40)/t22-,24-/m1/s1
• InChIKey: BRAAUMHOAJASBX-ISKFKSNPSA-N
• XLogP: 4.04
• TPSA: 120.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.63
LogP ≤ 5	4.04
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 (4R,5R)-N-(cyanomethyl)-N,4-dicyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide?

The IUPAC name of (4R,5R)-N-(cyanomethyl)-N,4-dicyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide (CID 176733878) is (4R,5R)-N-(cyanomethyl)-N,4-dicyclopropyl-7-ethyl-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 (4R,5R)-N-(cyanomethyl)-N,4-dicyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide?

The canonical SMILES for (4R,5R)-N-(cyanomethyl)-N,4-dicyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide is CCN1C(=O)[C@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@H](C2CC2)c2c(C(=O)N(CC#N)C3CC3)nn(C3CCOCC3)c21.

What is the InChIKey of (4R,5R)-N-(cyanomethyl)-N,4-dicyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide?

The InChIKey is BRAAUMHOAJASBX-ISKFKSNPSA-N. The full InChI is InChI=1S/C30H33F3N6O4/c1-2-37-27-23(25(29(42)38(13-12-34)20-8-9-20)36-39(27)21-10-14-43-15-11-21)22(17-6-7-17)24(28(37)41)35-26(40)18-4-3-5-19(16-18)30(31,32)33/h3-5,16-17,20-22,24H,2,6-11,13-15H2,1H3,(H,35,40)/t22-,24-/m1/s1.

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

(4R,5R)-N-(cyanomethyl)-N,4-dicyclopropyl-7-ethyl-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 598.63 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-N-(cyanomethyl)-N,4-dicyclopropyl-7-ethyl-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 176733878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).