7-chloro-N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide

C40H37Cl2FN6O4 — CID 168678693

IUPAC7-chloro-N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide
SMILESCc1[nH]nc2c(Cl)cc(C(=O)Nc3ccc4c(c3)nc(CN3CCC(c5cccc6c5OC(C)(c5ccc(Cl)cc5F)O6)CC3)n4CC3CCO3)cc12
InChIInChI=1S/C40H37Cl2FN6O4/c1-22-29-16-24(17-31(42)37(29)47-46-22)39(50)44-26-7-9-34-33(19-26)45-36(49(34)20-27-12-15-51-27)21-48-13-10-23(11-14-48)28-4-3-5-35-38(28)53-40(2,52-35)30-8-6-25(41)18-32(30)43/h3-9,16-19,23,27H,10-15,20-21H2,1-2H3,(H,44,50)(H,46,47)
InChIKeyQFIQCXONZJJWHA-UHFFFAOYSA-N
MW755.68 g/mol
LogP8.73
Rot. Bonds8

About 7-chloro-N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide

7-chloro-N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide (PubChem CID 168678693) has the molecular formula C40H37Cl2FN6O4 and a molecular weight of 755.68 g/mol. Its IUPAC name is 7-chloro-N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide
PubChem CID168678693
Molecular FormulaC40H37Cl2FN6O4
Molecular Weight755.68 g/mol
Exact Mass754.22
IUPAC Name7-chloro-N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide
SMILESCc1[nH]nc2c(Cl)cc(C(=O)Nc3ccc4c(c3)nc(CN3CCC(c5cccc6c5OC(C)(c5ccc(Cl)cc5F)O6)CC3)n4CC3CCO3)cc12
InChIInChI=1S/C40H37Cl2FN6O4/c1-22-29-16-24(17-31(42)37(29)47-46-22)39(50)44-26-7-9-34-33(19-26)45-36(49(34)20-27-12-15-51-27)21-48-13-10-23(11-14-48)28-4-3-5-35-38(28)53-40(2,52-35)30-8-6-25(41)18-32(30)43/h3-9,16-19,23,27H,10-15,20-21H2,1-2H3,(H,44,50)(H,46,47)
InChIKeyQFIQCXONZJJWHA-UHFFFAOYSA-N
XLogP8.73
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.68
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-chloro-N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide with MolForge

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Related Compounds

N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-3,7-dimethyl-2H-indazole-5-carboxamide
CID 168678690
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N-[7-methyl-3-(trifluoromethyl)-2H-indazol-5-yl]-1-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide
CID 168678681
2-[[4-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N-(3,7-dimethyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
CID 170133322
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
CID 167009979
2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(5-methylpyrimidin-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
CID 169090666
6-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine
CID 167011425
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
CID 167011211
5-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-1,2-oxazol-3-one
CID 167010073
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-methoxy-6-methyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175587760
3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-5-(difluoromethyl)-1,2,4-oxadiazole
CID 169090700
2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-fluoro-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
CID 175941439
2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-7-fluoro-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171360912

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide?
The IUPAC name of 7-chloro-N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide (CID 168678693) is 7-chloro-N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide.
What is the SMILES notation for 7-chloro-N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide?
The canonical SMILES for 7-chloro-N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide is Cc1[nH]nc2c(Cl)cc(C(=O)Nc3ccc4c(c3)nc(CN3CCC(c5cccc6c5OC(C)(c5ccc(Cl)cc5F)O6)CC3)n4CC3CCO3)cc12.
What is the InChIKey of 7-chloro-N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide?
The InChIKey is QFIQCXONZJJWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37Cl2FN6O4/c1-22-29-16-24(17-31(42)37(29)47-46-22)39(50)44-26-7-9-34-33(19-26)45-36(49(34)20-27-12-15-51-27)21-48-13-10-23(11-14-48)28-4-3-5-35-38(28)53-40(2,52-35)30-8-6-25(41)18-32(30)43/h3-9,16-19,23,27H,10-15,20-21H2,1-2H3,(H,44,50)(H,46,47).
What are the key properties of 7-chloro-N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide?
7-chloro-N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide has a molecular weight of 755.68 g/mol, XLogP of 8.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide is sourced from PubChem (CID 168678693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).