N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-oxo-7-(trifluoromethyl)spiro[1H-indole-3,1'-cyclopropane]-5-carboxamide

C41H35ClF4N6O4 — CID 168678639

About N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-oxo-7-(trifluoromethyl)spiro[1H-indole-3,1'-cyclopropane]-5-carboxamide

N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-oxo-7-(trifluoromethyl)spiro[1H-indole-3,1'-cyclopropane]-5-carboxamide (PubChem CID 168678639) has the molecular formula C41H35ClF4N6O4 and a molecular weight of 787.21 g/mol. Its IUPAC name is N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-oxo-7-(trifluoromethyl)spiro[1H-indole-3,1'-cyclopropane]-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-oxo-7-(trifluoromethyl)spiro[1H-indole-3,1'-cyclopropane]-5-carboxamide
• PubChem CID: 168678639
• Molecular Formula: C41H35ClF4N6O4
• Molecular Weight: 787.21 g/mol
• Exact Mass: 786.23
• IUPAC Name: N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-oxo-7-(trifluoromethyl)spiro[1H-indole-3,1'-cyclopropane]-5-carboxamide
• SMILES: O=C(Nc1ccc2nc(CN3CC=C(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1)c1cc(C(F)(F)F)c2c(c1)C1(CC1)C(=O)N2
• InChI: InChI=1S/C41H35ClF4N6O4/c42-26-5-4-24(31(43)18-26)22-56-36-3-1-2-32(49-36)23-8-13-51(14-9-23)21-35-48-33-7-6-27(19-34(33)52(35)20-28-10-15-55-28)47-38(53)25-16-29-37(30(17-25)41(44,45)46)50-39(54)40(29)11-12-40/h1-8,16-19,28H,9-15,20-22H2,(H,47,53)(H,50,54)/t28-/m0/s1
• InChIKey: ATVDGSOWUANHGX-NDEPHWFRSA-N
• XLogP: 8.14
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.21
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-oxo-7-(trifluoromethyl)spiro[1H-indole-3,1'-cyclopropane]-5-carboxamide?

The IUPAC name of N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-oxo-7-(trifluoromethyl)spiro[1H-indole-3,1'-cyclopropane]-5-carboxamide (CID 168678639) is N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-oxo-7-(trifluoromethyl)spiro[1H-indole-3,1'-cyclopropane]-5-carboxamide.

What is the SMILES notation for N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-oxo-7-(trifluoromethyl)spiro[1H-indole-3,1'-cyclopropane]-5-carboxamide?

The canonical SMILES for N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-oxo-7-(trifluoromethyl)spiro[1H-indole-3,1'-cyclopropane]-5-carboxamide is O=C(Nc1ccc2nc(CN3CC=C(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1)c1cc(C(F)(F)F)c2c(c1)C1(CC1)C(=O)N2.

What is the InChIKey of N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-oxo-7-(trifluoromethyl)spiro[1H-indole-3,1'-cyclopropane]-5-carboxamide?

The InChIKey is ATVDGSOWUANHGX-NDEPHWFRSA-N. The full InChI is InChI=1S/C41H35ClF4N6O4/c42-26-5-4-24(31(43)18-26)22-56-36-3-1-2-32(49-36)23-8-13-51(14-9-23)21-35-48-33-7-6-27(19-34(33)52(35)20-28-10-15-55-28)47-38(53)25-16-29-37(30(17-25)41(44,45)46)50-39(54)40(29)11-12-40/h1-8,16-19,28H,9-15,20-22H2,(H,47,53)(H,50,54)/t28-/m0/s1.

What are the key properties of N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-oxo-7-(trifluoromethyl)spiro[1H-indole-3,1'-cyclopropane]-5-carboxamide?

N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-oxo-7-(trifluoromethyl)spiro[1H-indole-3,1'-cyclopropane]-5-carboxamide has a molecular weight of 787.21 g/mol, XLogP of 8.14, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-oxo-7-(trifluoromethyl)spiro[1H-indole-3,1'-cyclopropane]-5-carboxamide is sourced from PubChem (CID 168678639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).