(5S)-N-[(1-cyanocyclopropyl)methyl]-2'-(5-methyl-2-pyridinyl)-4'-oxo-8-(2,2,2-trifluoroethoxy)spiro[3,4-dihydro-2H-1-benzoxepine-5,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide

C29H27F3N6O4 — CID 155115498

About (5S)-N-[(1-cyanocyclopropyl)methyl]-2'-(5-methyl-2-pyridinyl)-4'-oxo-8-(2,2,2-trifluoroethoxy)spiro[3,4-dihydro-2H-1-benzoxepine-5,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide

(5S)-N-[(1-cyanocyclopropyl)methyl]-2'-(5-methyl-2-pyridinyl)-4'-oxo-8-(2,2,2-trifluoroethoxy)spiro[3,4-dihydro-2H-1-benzoxepine-5,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (PubChem CID 155115498) has the molecular formula C29H27F3N6O4 and a molecular weight of 580.57 g/mol. Its IUPAC name is (5S)-N-[(1-cyanocyclopropyl)methyl]-2'-(5-methyl-2-pyridinyl)-4'-oxo-8-(2,2,2-trifluoroethoxy)spiro[3,4-dihydro-2H-1-benzoxepine-5,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide.

Molecular Properties

• Compound Name: (5S)-N-[(1-cyanocyclopropyl)methyl]-2'-(5-methyl-2-pyridinyl)-4'-oxo-8-(2,2,2-trifluoroethoxy)spiro[3,4-dihydro-2H-1-benzoxepine-5,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
• PubChem CID: 155115498
• Molecular Formula: C29H27F3N6O4
• Molecular Weight: 580.57 g/mol
• Exact Mass: 580.20
• IUPAC Name: (5S)-N-[(1-cyanocyclopropyl)methyl]-2'-(5-methyl-2-pyridinyl)-4'-oxo-8-(2,2,2-trifluoroethoxy)spiro[3,4-dihydro-2H-1-benzoxepine-5,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
• SMILES: Cc1ccc(-n2nc3c(c2C(=O)NCC2(C#N)CC2)C(=O)N[C@@]2(CCCOc4cc(OCC(F)(F)F)ccc42)C3)nc1
• InChI: InChI=1S/C29H27F3N6O4/c1-17-3-6-22(34-13-17)38-24(26(40)35-15-27(14-33)8-9-27)23-20(37-38)12-28(36-25(23)39)7-2-10-41-21-11-18(4-5-19(21)28)42-16-29(30,31)32/h3-6,11,13H,2,7-10,12,15-16H2,1H3,(H,35,40)(H,36,39)/t28-/m0/s1
• InChIKey: GXGQJTJXJHRCFI-NDEPHWFRSA-N
• XLogP: 3.90
• TPSA: 131.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.57
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(1-cyanocyclopropyl)methyl]-2'-(5-methyl-2-pyridinyl)-4'-oxo-8-(2,2,2-trifluoroethoxy)spiro[3,4-dihydro-2H-1-benzoxepine-5,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?

The IUPAC name of (5S)-N-[(1-cyanocyclopropyl)methyl]-2'-(5-methyl-2-pyridinyl)-4'-oxo-8-(2,2,2-trifluoroethoxy)spiro[3,4-dihydro-2H-1-benzoxepine-5,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (CID 155115498) is (5S)-N-[(1-cyanocyclopropyl)methyl]-2'-(5-methyl-2-pyridinyl)-4'-oxo-8-(2,2,2-trifluoroethoxy)spiro[3,4-dihydro-2H-1-benzoxepine-5,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide.

What is the SMILES notation for (5S)-N-[(1-cyanocyclopropyl)methyl]-2'-(5-methyl-2-pyridinyl)-4'-oxo-8-(2,2,2-trifluoroethoxy)spiro[3,4-dihydro-2H-1-benzoxepine-5,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?

The canonical SMILES for (5S)-N-[(1-cyanocyclopropyl)methyl]-2'-(5-methyl-2-pyridinyl)-4'-oxo-8-(2,2,2-trifluoroethoxy)spiro[3,4-dihydro-2H-1-benzoxepine-5,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide is Cc1ccc(-n2nc3c(c2C(=O)NCC2(C#N)CC2)C(=O)N[C@@]2(CCCOc4cc(OCC(F)(F)F)ccc42)C3)nc1.

What is the InChIKey of (5S)-N-[(1-cyanocyclopropyl)methyl]-2'-(5-methyl-2-pyridinyl)-4'-oxo-8-(2,2,2-trifluoroethoxy)spiro[3,4-dihydro-2H-1-benzoxepine-5,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?

The InChIKey is GXGQJTJXJHRCFI-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H27F3N6O4/c1-17-3-6-22(34-13-17)38-24(26(40)35-15-27(14-33)8-9-27)23-20(37-38)12-28(36-25(23)39)7-2-10-41-21-11-18(4-5-19(21)28)42-16-29(30,31)32/h3-6,11,13H,2,7-10,12,15-16H2,1H3,(H,35,40)(H,36,39)/t28-/m0/s1.

What are the key properties of (5S)-N-[(1-cyanocyclopropyl)methyl]-2'-(5-methyl-2-pyridinyl)-4'-oxo-8-(2,2,2-trifluoroethoxy)spiro[3,4-dihydro-2H-1-benzoxepine-5,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?

(5S)-N-[(1-cyanocyclopropyl)methyl]-2'-(5-methyl-2-pyridinyl)-4'-oxo-8-(2,2,2-trifluoroethoxy)spiro[3,4-dihydro-2H-1-benzoxepine-5,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide has a molecular weight of 580.57 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-[(1-cyanocyclopropyl)methyl]-2'-(5-methyl-2-pyridinyl)-4'-oxo-8-(2,2,2-trifluoroethoxy)spiro[3,4-dihydro-2H-1-benzoxepine-5,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide is sourced from PubChem (CID 155115498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).