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

C29H33F3N6O4 — CID 176733888

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

(4R,5R)-N-(1-cyanoethyl)-4-cyclopropyl-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 176733888) has the molecular formula C29H33F3N6O4 and a molecular weight of 586.62 g/mol. Its IUPAC name is (4R,5R)-N-(1-cyanoethyl)-4-cyclopropyl-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: (4R,5R)-N-(1-cyanoethyl)-4-cyclopropyl-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: 176733888
• Molecular Formula: C29H33F3N6O4
• Molecular Weight: 586.62 g/mol
• Exact Mass: 586.25
• IUPAC Name: (4R,5R)-N-(1-cyanoethyl)-4-cyclopropyl-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: CCN1C(=O)[C@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@H](C2CC2)c2c(C(=O)N(C)C(C)C#N)nn(C3CCOCC3)c21
• InChI: InChI=1S/C29H33F3N6O4/c1-4-37-26-22(24(27(40)36(3)16(2)15-33)35-38(26)20-10-12-42-13-11-20)21(17-8-9-17)23(28(37)41)34-25(39)18-6-5-7-19(14-18)29(30,31)32/h5-7,14,16-17,20-21,23H,4,8-13H2,1-3H3,(H,34,39)/t16?,21-,23-/m1/s1
• InChIKey: AOOYCWUTCINLBX-KDTADFBSSA-N
• XLogP: 3.90
• TPSA: 120.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.62
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-N-(1-cyanoethyl)-4-cyclopropyl-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 (4R,5R)-N-(1-cyanoethyl)-4-cyclopropyl-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 176733888) is (4R,5R)-N-(1-cyanoethyl)-4-cyclopropyl-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 (4R,5R)-N-(1-cyanoethyl)-4-cyclopropyl-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 (4R,5R)-N-(1-cyanoethyl)-4-cyclopropyl-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 CCN1C(=O)[C@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@H](C2CC2)c2c(C(=O)N(C)C(C)C#N)nn(C3CCOCC3)c21.

What is the InChIKey of (4R,5R)-N-(1-cyanoethyl)-4-cyclopropyl-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 AOOYCWUTCINLBX-KDTADFBSSA-N. The full InChI is InChI=1S/C29H33F3N6O4/c1-4-37-26-22(24(27(40)36(3)16(2)15-33)35-38(26)20-10-12-42-13-11-20)21(17-8-9-17)23(28(37)41)34-25(39)18-6-5-7-19(14-18)29(30,31)32/h5-7,14,16-17,20-21,23H,4,8-13H2,1-3H3,(H,34,39)/t16?,21-,23-/m1/s1.

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

(4R,5R)-N-(1-cyanoethyl)-4-cyclopropyl-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 586.62 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-N-(1-cyanoethyl)-4-cyclopropyl-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 176733888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).