N,N',2,3-tetracyclohexyl-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluorobenzimidazol-1-yl]-3-[6-fluoro-2-(1H-pyrazol-4-yl)benzimidazol-1-yl]butanediamide

C50H61F2N9O3 — CID 90898611

IUPACN,N',2,3-tetracyclohexyl-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluorobenzimidazol-1-yl]-3-[6-fluoro-2-(1H-pyrazol-4-yl)benzimidazol-1-yl]butanediamide
SMILESCc1noc(C)c1-c1nc2ccc(F)cc2n1C(C(=O)NC1CCCCC1)(C1CCCCC1)C(C(=O)NC1CCCCC1)(C1CCCCC1)n1c(-c2cn[nH]c2)nc2ccc(F)cc21
InChIInChI=1S/C50H61F2N9O3/c1-31-44(32(2)64-59-31)46-58-41-26-24-37(52)28-43(41)61(46)50(35-17-9-4-10-18-35,48(63)56-39-21-13-6-14-22-39)49(34-15-7-3-8-16-34,47(62)55-38-19-11-5-12-20-38)60-42-27-36(51)23-25-40(42)57-45(60)33-29-53-54-30-33/h23-30,34-35,38-39H,3-22H2,1-2H3,(H,53,54)(H,55,62)(H,56,63)
InChIKeyHGIFLHBKTWZOGN-UHFFFAOYSA-N
MW874.09 g/mol
LogP10.48
Rot. Bonds11

About N,N',2,3-tetracyclohexyl-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluorobenzimidazol-1-yl]-3-[6-fluoro-2-(1H-pyrazol-4-yl)benzimidazol-1-yl]butanediamide

N,N',2,3-tetracyclohexyl-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluorobenzimidazol-1-yl]-3-[6-fluoro-2-(1H-pyrazol-4-yl)benzimidazol-1-yl]butanediamide (PubChem CID 90898611) has the molecular formula C50H61F2N9O3 and a molecular weight of 874.09 g/mol. Its IUPAC name is N,N',2,3-tetracyclohexyl-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluorobenzimidazol-1-yl]-3-[6-fluoro-2-(1H-pyrazol-4-yl)benzimidazol-1-yl]butanediamide.

Molecular Properties

Compound NameN,N',2,3-tetracyclohexyl-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluorobenzimidazol-1-yl]-3-[6-fluoro-2-(1H-pyrazol-4-yl)benzimidazol-1-yl]butanediamide
PubChem CID90898611
Molecular FormulaC50H61F2N9O3
Molecular Weight874.09 g/mol
Exact Mass873.49
IUPAC NameN,N',2,3-tetracyclohexyl-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluorobenzimidazol-1-yl]-3-[6-fluoro-2-(1H-pyrazol-4-yl)benzimidazol-1-yl]butanediamide
SMILESCc1noc(C)c1-c1nc2ccc(F)cc2n1C(C(=O)NC1CCCCC1)(C1CCCCC1)C(C(=O)NC1CCCCC1)(C1CCCCC1)n1c(-c2cn[nH]c2)nc2ccc(F)cc21
InChIInChI=1S/C50H61F2N9O3/c1-31-44(32(2)64-59-31)46-58-41-26-24-37(52)28-43(41)61(46)50(35-17-9-4-10-18-35,48(63)56-39-21-13-6-14-22-39)49(34-15-7-3-8-16-34,47(62)55-38-19-11-5-12-20-38)60-42-27-36(51)23-25-40(42)57-45(60)33-29-53-54-30-33/h23-30,34-35,38-39H,3-22H2,1-2H3,(H,53,54)(H,55,62)(H,56,63)
InChIKeyHGIFLHBKTWZOGN-UHFFFAOYSA-N
XLogP10.48
TPSA148.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.09
LogP ≤ 510.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N,N',2,3-tetracyclohexyl-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluorobenzimidazol-1-yl]-3-[6-fluoro-2-(1H-pyrazol-4-yl)benzimidazol-1-yl]butanediamide with MolForge

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Related Compounds

2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-N-[1-[4-[[[2-(3,5-dioxopiperazin-2-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]pyrazol-4-yl]acetamide
CID 172219280
[1-Tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]-[4-[5-[[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]methyl]-1,2-oxazol-3-yl]piperidin-1-yl]methanone
CID 166352272
5-[[4-[4-[(2-methylbenzimidazol-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methyl]-N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,2-oxazole-3-carboxamide
CID 167856150
5-methyl-3-phenyl-isoxazole-4-carboxylic acid [3-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-amide
CID 136073368
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]phenyl]acetamide
CID 156704746
1-tert-butyl-2,5-dimethylimidazole;5-tert-butyl-1,3-dimethyl-2-methylidenepyridine;5-tert-butyl-3-fluoro-1-methyl-2-methylidenepyridine;5-tert-butyl-2-methylpyridine;4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-1-methylpyridin-2-one;bis(3,5-dimethyl-4-propan-2-yl-1,2-oxazole);2,3-dimethyl-5-propan-2-ylpyridine;3,5-dimethyl-4-propan-2-yl-2H-pyrrole;3-fluoro-2-methyl-5-propan-2-ylpyridine;5-methyl-4-propan-2-yl-2H-pyrrole;4-propan-2-yl-1H-pyrazole;4-propan-2-yl-1H-pyridin-2-one
CID 159514575
5-(1-cyclopropylpyrazol-4-yl)-N-[1-(2,2-dimethylpropyl)piperidin-4-yl]-1H-indazole-3-carboxamide;5-[5-(difluoromethyl)-1-methylpyrazol-4-yl]-N-[1-(2,2-dimethylpropyl)piperidin-4-yl]-1H-indazole-3-carboxamide;5-(2,3-dimethylimidazol-4-yl)-N-[1-(2,2-dimethylpropyl)piperidin-4-yl]-1H-indazole-3-carboxamide;5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-(2,2-dimethylpropyl)piperidin-4-yl]-1H-indazole-3-carboxamide;N-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxamide
CID 161133039
3-(1H-benzimidazol-2-yl)-N-[[4-[1-methyl-4-(3-methyl-1,2-oxazol-5-yl)pyrazol-3-yl]cyclohexyl]methyl]propanamide
CID 98134720

Frequently Asked Questions

What is the IUPAC name of N,N',2,3-tetracyclohexyl-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluorobenzimidazol-1-yl]-3-[6-fluoro-2-(1H-pyrazol-4-yl)benzimidazol-1-yl]butanediamide?
The IUPAC name of N,N',2,3-tetracyclohexyl-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluorobenzimidazol-1-yl]-3-[6-fluoro-2-(1H-pyrazol-4-yl)benzimidazol-1-yl]butanediamide (CID 90898611) is N,N',2,3-tetracyclohexyl-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluorobenzimidazol-1-yl]-3-[6-fluoro-2-(1H-pyrazol-4-yl)benzimidazol-1-yl]butanediamide.
What is the SMILES notation for N,N',2,3-tetracyclohexyl-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluorobenzimidazol-1-yl]-3-[6-fluoro-2-(1H-pyrazol-4-yl)benzimidazol-1-yl]butanediamide?
The canonical SMILES for N,N',2,3-tetracyclohexyl-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluorobenzimidazol-1-yl]-3-[6-fluoro-2-(1H-pyrazol-4-yl)benzimidazol-1-yl]butanediamide is Cc1noc(C)c1-c1nc2ccc(F)cc2n1C(C(=O)NC1CCCCC1)(C1CCCCC1)C(C(=O)NC1CCCCC1)(C1CCCCC1)n1c(-c2cn[nH]c2)nc2ccc(F)cc21.
What is the InChIKey of N,N',2,3-tetracyclohexyl-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluorobenzimidazol-1-yl]-3-[6-fluoro-2-(1H-pyrazol-4-yl)benzimidazol-1-yl]butanediamide?
The InChIKey is HGIFLHBKTWZOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H61F2N9O3/c1-31-44(32(2)64-59-31)46-58-41-26-24-37(52)28-43(41)61(46)50(35-17-9-4-10-18-35,48(63)56-39-21-13-6-14-22-39)49(34-15-7-3-8-16-34,47(62)55-38-19-11-5-12-20-38)60-42-27-36(51)23-25-40(42)57-45(60)33-29-53-54-30-33/h23-30,34-35,38-39H,3-22H2,1-2H3,(H,53,54)(H,55,62)(H,56,63).
What are the key properties of N,N',2,3-tetracyclohexyl-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluorobenzimidazol-1-yl]-3-[6-fluoro-2-(1H-pyrazol-4-yl)benzimidazol-1-yl]butanediamide?
N,N',2,3-tetracyclohexyl-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluorobenzimidazol-1-yl]-3-[6-fluoro-2-(1H-pyrazol-4-yl)benzimidazol-1-yl]butanediamide has a molecular weight of 874.09 g/mol, XLogP of 10.48, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N',2,3-tetracyclohexyl-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluorobenzimidazol-1-yl]-3-[6-fluoro-2-(1H-pyrazol-4-yl)benzimidazol-1-yl]butanediamide is sourced from PubChem (CID 90898611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).