2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[3-methyl-7-(trifluoromethyl)-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide

C39H34ClF4N7O3 — CID 168678509

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[3-methyl-7-(trifluoromethyl)-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[3-methyl-7-(trifluoromethyl)-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 168678509) has the molecular formula C39H34ClF4N7O3 and a molecular weight of 760.19 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[3-methyl-7-(trifluoromethyl)-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[3-methyl-7-(trifluoromethyl)-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
• PubChem CID: 168678509
• Molecular Formula: C39H34ClF4N7O3
• Molecular Weight: 760.19 g/mol
• Exact Mass: 759.23
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[3-methyl-7-(trifluoromethyl)-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
• SMILES: Cc1[nH]nc2c(C(F)(F)F)cc(NC(=O)c3ccc4c(c3)nc(CN3CC=C(c5cccc(OCc6ccc(Cl)cc6F)n5)CC3)n4C[C@@H]3CCO3)cc12
• InChI: InChI=1S/C39H34ClF4N7O3/c1-22-29-17-27(18-30(39(42,43)44)37(29)49-48-22)45-38(52)24-6-8-34-33(15-24)46-35(51(34)19-28-11-14-53-28)20-50-12-9-23(10-13-50)32-3-2-4-36(47-32)54-21-25-5-7-26(40)16-31(25)41/h2-9,15-18,28H,10-14,19-21H2,1H3,(H,45,52)(H,48,49)/t28-/m0/s1
• InChIKey: JOENRRUFYSXZRA-NDEPHWFRSA-N
• XLogP: 8.34
• TPSA: 110.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.19
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[3-methyl-7-(trifluoromethyl)-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (CID 168678509) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[3-methyl-7-(trifluoromethyl)-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide.

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

The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[3-methyl-7-(trifluoromethyl)-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is Cc1[nH]nc2c(C(F)(F)F)cc(NC(=O)c3ccc4c(c3)nc(CN3CC=C(c5cccc(OCc6ccc(Cl)cc6F)n5)CC3)n4C[C@@H]3CCO3)cc12.

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

The InChIKey is JOENRRUFYSXZRA-NDEPHWFRSA-N. The full InChI is InChI=1S/C39H34ClF4N7O3/c1-22-29-17-27(18-30(39(42,43)44)37(29)49-48-22)45-38(52)24-6-8-34-33(15-24)46-35(51(34)19-28-11-14-53-28)20-50-12-9-23(10-13-50)32-3-2-4-36(47-32)54-21-25-5-7-26(40)16-31(25)41/h2-9,15-18,28H,10-14,19-21H2,1H3,(H,45,52)(H,48,49)/t28-/m0/s1.

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[3-methyl-7-(trifluoromethyl)-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 760.19 g/mol, XLogP of 8.34, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[3-methyl-7-(trifluoromethyl)-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 168678509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).