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

C41H40ClFN6O4 — CID 168678690

IUPACN-[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
SMILESCc1[nH]nc2c(C)cc(C(=O)Nc3ccc4c(c3)nc(CN3CCC(c5cccc6c5OC(C)(c5ccc(Cl)cc5F)O6)CC3)n4CC3CCO3)cc12
InChIInChI=1S/C41H40ClFN6O4/c1-23-17-26(18-31-24(2)46-47-38(23)31)40(50)44-28-8-10-35-34(20-28)45-37(49(35)21-29-13-16-51-29)22-48-14-11-25(12-15-48)30-5-4-6-36-39(30)53-41(3,52-36)32-9-7-27(42)19-33(32)43/h4-10,17-20,25,29H,11-16,21-22H2,1-3H3,(H,44,50)(H,46,47)
InChIKeyRYHMCFXLSCEYQY-UHFFFAOYSA-N
MW735.26 g/mol
LogP8.39
Rot. Bonds8

About 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

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 (PubChem CID 168678690) has the molecular formula C41H40ClFN6O4 and a molecular weight of 735.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID168678690
Molecular FormulaC41H40ClFN6O4
Molecular Weight735.26 g/mol
Exact Mass734.28
IUPAC NameN-[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
SMILESCc1[nH]nc2c(C)cc(C(=O)Nc3ccc4c(c3)nc(CN3CCC(c5cccc6c5OC(C)(c5ccc(Cl)cc5F)O6)CC3)n4CC3CCO3)cc12
InChIInChI=1S/C41H40ClFN6O4/c1-23-17-26(18-31-24(2)46-47-38(23)31)40(50)44-28-8-10-35-34(20-28)45-37(49(35)21-29-13-16-51-29)22-48-14-11-25(12-15-48)30-5-4-6-36-39(30)53-41(3,52-36)32-9-7-27(42)19-33(32)43/h4-10,17-20,25,29H,11-16,21-22H2,1-3H3,(H,44,50)(H,46,47)
InChIKeyRYHMCFXLSCEYQY-UHFFFAOYSA-N
XLogP8.39
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.26
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 174191293
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1[nH]nc2c(C)cc(C(=O)Nc3ccc4c(c3)nc(CN3CCC(c5cccc6c5OC(C)(c5ccc(Cl)cc5F)O6)CC3)n4CC3CCO3)cc12.
What is the InChIKey of 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?
The InChIKey is RYHMCFXLSCEYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40ClFN6O4/c1-23-17-26(18-31-24(2)46-47-38(23)31)40(50)44-28-8-10-35-34(20-28)45-37(49(35)21-29-13-16-51-29)22-48-14-11-25(12-15-48)30-5-4-6-36-39(30)53-41(3,52-36)32-9-7-27(42)19-33(32)43/h4-10,17-20,25,29H,11-16,21-22H2,1-3H3,(H,44,50)(H,46,47).
What are the key properties of 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?
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 has a molecular weight of 735.26 g/mol, XLogP of 8.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168678690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).