N-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(2,3,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-methyl-5-(2,3,3-trifluoropropyl)pyrazole-4-carboxamide

C28H32F8N6O2 — CID 175566211

IUPACN-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(2,3,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-methyl-5-(2,3,3-trifluoropropyl)pyrazole-4-carboxamide
SMILESC[C@@H](NC(=O)C(F)C(F)CF)c1ccc2nc([C@@H](NC(=O)c3cnn(C)c3CC(F)C(F)F)C3CCC(F)(F)CC3)[nH]c2c1
InChIInChI=1S/C28H32F8N6O2/c1-13(38-27(44)22(32)18(31)11-29)15-3-4-19-20(9-15)40-25(39-19)23(14-5-7-28(35,36)8-6-14)41-26(43)16-12-37-42(2)21(16)10-17(30)24(33)34/h3-4,9,12-14,17-18,22-24H,5-8,10-11H2,1-2H3,(H,38,44)(H,39,40)(H,41,43)/t13-,17?,18?,22?,23+/m1/s1
InChIKeyUDQJKPUDKOXBMK-JZPCFAPESA-N
MW636.59 g/mol
LogP5.56
Rot. Bonds12

About N-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(2,3,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-methyl-5-(2,3,3-trifluoropropyl)pyrazole-4-carboxamide

N-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(2,3,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-methyl-5-(2,3,3-trifluoropropyl)pyrazole-4-carboxamide (PubChem CID 175566211) has the molecular formula C28H32F8N6O2 and a molecular weight of 636.59 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(2,3,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-methyl-5-(2,3,3-trifluoropropyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(2,3,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-methyl-5-(2,3,3-trifluoropropyl)pyrazole-4-carboxamide
PubChem CID175566211
Molecular FormulaC28H32F8N6O2
Molecular Weight636.59 g/mol
Exact Mass636.25
IUPAC NameN-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(2,3,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-methyl-5-(2,3,3-trifluoropropyl)pyrazole-4-carboxamide
SMILESC[C@@H](NC(=O)C(F)C(F)CF)c1ccc2nc([C@@H](NC(=O)c3cnn(C)c3CC(F)C(F)F)C3CCC(F)(F)CC3)[nH]c2c1
InChIInChI=1S/C28H32F8N6O2/c1-13(38-27(44)22(32)18(31)11-29)15-3-4-19-20(9-15)40-25(39-19)23(14-5-7-28(35,36)8-6-14)41-26(43)16-12-37-42(2)21(16)10-17(30)24(33)34/h3-4,9,12-14,17-18,22-24H,5-8,10-11H2,1-2H3,(H,38,44)(H,39,40)(H,41,43)/t13-,17?,18?,22?,23+/m1/s1
InChIKeyUDQJKPUDKOXBMK-JZPCFAPESA-N
XLogP5.56
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.59
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(2,3,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-methyl-5-(2,3,3-trifluoropropyl)pyrazole-4-carboxamide with MolForge

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Related Compounds

N-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(2,3,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-2-[2-(difluoromethoxy)ethyl]triazole-4-carboxamide
CID 175565953
N-[[6-(1-aminopropyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide;hydrochloride
CID 175566186
N-[(S)-[6-(1-amino-2-cyclobutylethyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide
CID 171777726
N-[(S)-(4,4-difluorocyclohexyl)-(6-isocyano-1H-benzimidazol-2-yl)methyl]-2-methylpyrazole-3-carboxamide
CID 172509285
3-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]triazole-4-carboxamide
CID 172509377
5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-2-(3,3-difluoropropyl)triazole-4-carboxamide
CID 172509341
2-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-3-propan-2-ylimidazole-4-carboxamide
CID 172509123
5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-2-[2-(difluoromethoxy)ethyl]triazole-4-carboxamide
CID 172509156
4-cyclopropyl-N-[(S)-[6-[cyclopropyl-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide
CID 175565944
1-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]pyrazole-3-carboxamide
CID 172509375
2-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
CID 172509404
[[(S)-[6-[(1R)-1-aminoethyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]amino]-tert-butyl-oxidosulfanium
CID 175566217

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(2,3,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-methyl-5-(2,3,3-trifluoropropyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(2,3,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-methyl-5-(2,3,3-trifluoropropyl)pyrazole-4-carboxamide (CID 175566211) is N-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(2,3,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-methyl-5-(2,3,3-trifluoropropyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(2,3,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-methyl-5-(2,3,3-trifluoropropyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(2,3,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-methyl-5-(2,3,3-trifluoropropyl)pyrazole-4-carboxamide is C[C@@H](NC(=O)C(F)C(F)CF)c1ccc2nc([C@@H](NC(=O)c3cnn(C)c3CC(F)C(F)F)C3CCC(F)(F)CC3)[nH]c2c1.
What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(2,3,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-methyl-5-(2,3,3-trifluoropropyl)pyrazole-4-carboxamide?
The InChIKey is UDQJKPUDKOXBMK-JZPCFAPESA-N. The full InChI is InChI=1S/C28H32F8N6O2/c1-13(38-27(44)22(32)18(31)11-29)15-3-4-19-20(9-15)40-25(39-19)23(14-5-7-28(35,36)8-6-14)41-26(43)16-12-37-42(2)21(16)10-17(30)24(33)34/h3-4,9,12-14,17-18,22-24H,5-8,10-11H2,1-2H3,(H,38,44)(H,39,40)(H,41,43)/t13-,17?,18?,22?,23+/m1/s1.
What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(2,3,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-methyl-5-(2,3,3-trifluoropropyl)pyrazole-4-carboxamide?
N-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(2,3,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-methyl-5-(2,3,3-trifluoropropyl)pyrazole-4-carboxamide has a molecular weight of 636.59 g/mol, XLogP of 5.56, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(2,3,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-methyl-5-(2,3,3-trifluoropropyl)pyrazole-4-carboxamide is sourced from PubChem (CID 175566211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).