2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[3-(difluoromethyl)-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide

C38H35ClF3N7O3 — CID 168678468

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[3-(difluoromethyl)-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc2n[nH]c(C(F)F)c2c1)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C38H35ClF3N7O3/c39-25-6-4-24(29(40)17-25)21-52-35-3-1-2-30(45-35)22-10-13-48(14-11-22)20-34-44-32-16-23(5-9-33(32)49(34)19-27-12-15-51-27)38(50)43-26-7-8-31-28(18-26)36(37(41)42)47-46-31/h1-9,16-18,22,27,37H,10-15,19-21H2,(H,43,50)(H,46,47)/t27-/m0/s1
InChIKeyLAEKZQMFUDHEEM-MHZLTWQESA-N
MW730.19 g/mol
LogP8.04
Rot. Bonds11

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[3-(difluoromethyl)-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[3-(difluoromethyl)-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 168678468) has the molecular formula C38H35ClF3N7O3 and a molecular weight of 730.19 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[3-(difluoromethyl)-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[3-(difluoromethyl)-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
PubChem CID168678468
Molecular FormulaC38H35ClF3N7O3
Molecular Weight730.19 g/mol
Exact Mass729.24
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[3-(difluoromethyl)-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc2n[nH]c(C(F)F)c2c1)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C38H35ClF3N7O3/c39-25-6-4-24(29(40)17-25)21-52-35-3-1-2-30(45-35)22-10-13-48(14-11-22)20-34-44-32-16-23(5-9-33(32)49(34)19-27-12-15-51-27)38(50)43-26-7-8-31-28(18-26)36(37(41)42)47-46-31/h1-9,16-18,22,27,37H,10-15,19-21H2,(H,43,50)(H,46,47)/t27-/m0/s1
InChIKeyLAEKZQMFUDHEEM-MHZLTWQESA-N
XLogP8.04
TPSA110.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.19
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[3-(difluoromethyl)-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[3-(difluoromethyl)-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]piperidin-1-yl]methyl]-N-[3-(difluoromethyl)-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (CID 168678468) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[3-(difluoromethyl)-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]piperidin-1-yl]methyl]-N-[3-(difluoromethyl)-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]piperidin-1-yl]methyl]-N-[3-(difluoromethyl)-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is O=C(Nc1ccc2n[nH]c(C(F)F)c2c1)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[3-(difluoromethyl)-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
The InChIKey is LAEKZQMFUDHEEM-MHZLTWQESA-N. The full InChI is InChI=1S/C38H35ClF3N7O3/c39-25-6-4-24(29(40)17-25)21-52-35-3-1-2-30(45-35)22-10-13-48(14-11-22)20-34-44-32-16-23(5-9-33(32)49(34)19-27-12-15-51-27)38(50)43-26-7-8-31-28(18-26)36(37(41)42)47-46-31/h1-9,16-18,22,27,37H,10-15,19-21H2,(H,43,50)(H,46,47)/t27-/m0/s1.
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[3-(difluoromethyl)-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[3-(difluoromethyl)-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 730.19 g/mol, XLogP of 8.04, 11 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]piperidin-1-yl]methyl]-N-[3-(difluoromethyl)-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 168678468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).