3-[(1S)-1-[6-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-4,4-difluoro-3,3-dimethylbutyl]-1-propan-2-ylpyrazole-5-carboxamide

C30H38F4N6O2 — CID 172509335

IUPAC3-[(1S)-1-[6-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-4,4-difluoro-3,3-dimethylbutyl]-1-propan-2-ylpyrazole-5-carboxamide
SMILESCC(C)n1nc([C@H](CC(C)(C)C(F)F)c2nc3ccc([C@H](NC(=O)CC4CC(F)(F)C4)C4CC4)cc3[nH]2)cc1C(N)=O
InChIInChI=1S/C30H38F4N6O2/c1-15(2)40-23(26(35)42)11-21(39-40)19(14-29(3,4)28(31)32)27-36-20-8-7-18(10-22(20)37-27)25(17-5-6-17)38-24(41)9-16-12-30(33,34)13-16/h7-8,10-11,15-17,19,25,28H,5-6,9,12-14H2,1-4H3,(H2,35,42)(H,36,37)(H,38,41)/t19-,25+/m0/s1
InChIKeyVFZTWGCZAMDTPT-UQBPGWFLSA-N
MW590.67 g/mol
LogP6.26
Rot. Bonds12

About 3-[(1S)-1-[6-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-4,4-difluoro-3,3-dimethylbutyl]-1-propan-2-ylpyrazole-5-carboxamide

3-[(1S)-1-[6-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-4,4-difluoro-3,3-dimethylbutyl]-1-propan-2-ylpyrazole-5-carboxamide (PubChem CID 172509335) has the molecular formula C30H38F4N6O2 and a molecular weight of 590.67 g/mol. Its IUPAC name is 3-[(1S)-1-[6-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-4,4-difluoro-3,3-dimethylbutyl]-1-propan-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(1S)-1-[6-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-4,4-difluoro-3,3-dimethylbutyl]-1-propan-2-ylpyrazole-5-carboxamide
PubChem CID172509335
Molecular FormulaC30H38F4N6O2
Molecular Weight590.67 g/mol
Exact Mass590.30
IUPAC Name3-[(1S)-1-[6-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-4,4-difluoro-3,3-dimethylbutyl]-1-propan-2-ylpyrazole-5-carboxamide
SMILESCC(C)n1nc([C@H](CC(C)(C)C(F)F)c2nc3ccc([C@H](NC(=O)CC4CC(F)(F)C4)C4CC4)cc3[nH]2)cc1C(N)=O
InChIInChI=1S/C30H38F4N6O2/c1-15(2)40-23(26(35)42)11-21(39-40)19(14-29(3,4)28(31)32)27-36-20-8-7-18(10-22(20)37-27)25(17-5-6-17)38-24(41)9-16-12-30(33,34)13-16/h7-8,10-11,15-17,19,25,28H,5-6,9,12-14H2,1-4H3,(H2,35,42)(H,36,37)(H,38,41)/t19-,25+/m0/s1
InChIKeyVFZTWGCZAMDTPT-UQBPGWFLSA-N
XLogP6.26
TPSA118.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.67
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(1S)-1-[6-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-4,4-difluoro-3,3-dimethylbutyl]-1-propan-2-ylpyrazole-5-carboxamide with MolForge

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Related Compounds

N-[(R)-[2-[(1R)-1-amino-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-2-(3,3-difluorocyclobutyl)acetamide
CID 171777805
3-[(1R)-1-[6-[(R)-cyclopropyl-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)methyl]-1H-benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-1-propan-2-ylpyrazole-5-carboxamide
CID 177107917
N-[1-[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 175566063
N-[(R)-[2-[(1S)-1-amino-2,4,4-trifluoro-3,3-dimethylbutyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-4,4-difluorobutanamide
CID 175566010
N-[(S)-[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-[(2S)-oxan-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 175565984
N-[[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-[(2S)-5,5-difluorooxan-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 175566173
3-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]triazole-4-carboxamide
CID 172509377
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
1-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]pyrazole-3-carboxamide
CID 172509375
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
tert-butyl N-[(1S)-1-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]carbamate
CID 167246241
5-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide
CID 166500056

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[6-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-4,4-difluoro-3,3-dimethylbutyl]-1-propan-2-ylpyrazole-5-carboxamide?
The IUPAC name of 3-[(1S)-1-[6-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-4,4-difluoro-3,3-dimethylbutyl]-1-propan-2-ylpyrazole-5-carboxamide (CID 172509335) is 3-[(1S)-1-[6-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-4,4-difluoro-3,3-dimethylbutyl]-1-propan-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for 3-[(1S)-1-[6-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-4,4-difluoro-3,3-dimethylbutyl]-1-propan-2-ylpyrazole-5-carboxamide?
The canonical SMILES for 3-[(1S)-1-[6-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-4,4-difluoro-3,3-dimethylbutyl]-1-propan-2-ylpyrazole-5-carboxamide is CC(C)n1nc([C@H](CC(C)(C)C(F)F)c2nc3ccc([C@H](NC(=O)CC4CC(F)(F)C4)C4CC4)cc3[nH]2)cc1C(N)=O.
What is the InChIKey of 3-[(1S)-1-[6-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-4,4-difluoro-3,3-dimethylbutyl]-1-propan-2-ylpyrazole-5-carboxamide?
The InChIKey is VFZTWGCZAMDTPT-UQBPGWFLSA-N. The full InChI is InChI=1S/C30H38F4N6O2/c1-15(2)40-23(26(35)42)11-21(39-40)19(14-29(3,4)28(31)32)27-36-20-8-7-18(10-22(20)37-27)25(17-5-6-17)38-24(41)9-16-12-30(33,34)13-16/h7-8,10-11,15-17,19,25,28H,5-6,9,12-14H2,1-4H3,(H2,35,42)(H,36,37)(H,38,41)/t19-,25+/m0/s1.
What are the key properties of 3-[(1S)-1-[6-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-4,4-difluoro-3,3-dimethylbutyl]-1-propan-2-ylpyrazole-5-carboxamide?
3-[(1S)-1-[6-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-4,4-difluoro-3,3-dimethylbutyl]-1-propan-2-ylpyrazole-5-carboxamide has a molecular weight of 590.67 g/mol, XLogP of 6.26, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[6-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-4,4-difluoro-3,3-dimethylbutyl]-1-propan-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 172509335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).