2-amino-3-cyclobutylbenzimidazole-5-carbonitrile;(2R)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide

C30H32F3N9O — CID 159736376

IUPAC2-amino-3-cyclobutylbenzimidazole-5-carbonitrile;(2R)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide
SMILESC[C@H](C(=O)Nc1nc2ccc(C#N)cc2n1C1CCC1)N(C)CC(F)(F)F.N#Cc1ccc2nc(N)n(C3CCC3)c2c1
InChIInChI=1S/C18H20F3N5O.C12H12N4/c1-11(25(2)10-18(19,20)21)16(27)24-17-23-14-7-6-12(9-22)8-15(14)26(17)13-4-3-5-13;13-7-8-4-5-10-11(6-8)16(12(14)15-10)9-2-1-3-9/h6-8,11,13H,3-5,10H2,1-2H3,(H,23,24,27);4-6,9H,1-3H2,(H2,14,15)/t11-;/m1./s1
InChIKeyNBWWPPBGXWLDLV-RFVHGSKJSA-N
MW591.64 g/mol
LogP5.67
Rot. Bonds6

About 2-amino-3-cyclobutylbenzimidazole-5-carbonitrile;(2R)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide

2-amino-3-cyclobutylbenzimidazole-5-carbonitrile;(2R)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide (PubChem CID 159736376) has the molecular formula C30H32F3N9O and a molecular weight of 591.64 g/mol. Its IUPAC name is 2-amino-3-cyclobutylbenzimidazole-5-carbonitrile;(2R)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide.

Molecular Properties

Compound Name2-amino-3-cyclobutylbenzimidazole-5-carbonitrile;(2R)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide
PubChem CID159736376
Molecular FormulaC30H32F3N9O
Molecular Weight591.64 g/mol
Exact Mass591.27
IUPAC Name2-amino-3-cyclobutylbenzimidazole-5-carbonitrile;(2R)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide
SMILESC[C@H](C(=O)Nc1nc2ccc(C#N)cc2n1C1CCC1)N(C)CC(F)(F)F.N#Cc1ccc2nc(N)n(C3CCC3)c2c1
InChIInChI=1S/C18H20F3N5O.C12H12N4/c1-11(25(2)10-18(19,20)21)16(27)24-17-23-14-7-6-12(9-22)8-15(14)26(17)13-4-3-5-13;13-7-8-4-5-10-11(6-8)16(12(14)15-10)9-2-1-3-9/h6-8,11,13H,3-5,10H2,1-2H3,(H,23,24,27);4-6,9H,1-3H2,(H2,14,15)/t11-;/m1./s1
InChIKeyNBWWPPBGXWLDLV-RFVHGSKJSA-N
XLogP5.67
TPSA141.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.64
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-N-[6-cyano-1-(cyclobutadienyl)benzimidazol-2-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide
CID 118938169
N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2-ethyl-3,3-dimethylbutanamide
CID 146264731
N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-3,3-dimethylbutanamide
CID 118938285
(2S)-N-(1-cyclobutyl-6-ethynylbenzimidazol-2-yl)-2,3,3-trimethylbutanamide
CID 139303961
2-amino-3-(1,1-dioxothian-4-yl)benzimidazole-5-carbonitrile
CID 104714851
(2S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3,3,3-trifluoro-2-methylpropanamide
CID 134560811
3-cyclobutyl-2-[[(3S)-1,3-dihydroxy-3-phenylbutyl]amino]benzimidazole-5-carbonitrile
CID 170059771
2-amino-3-(oxan-3-yl)benzimidazole-5-carbonitrile
CID 104715045
(2S)-N-(6-butan-2-yl-1-cyclobutylbenzimidazol-2-yl)-2,3-dimethylbutanamide
CID 146420832
(2R)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2-[ethyl(methyl)amino]propanamide;(2S,3S)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-2-methyl-3-phenylbutanamide;(2S)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2,3,3-trimethylbutanamide;N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(dimethylamino)butanamide;(2S,3S)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-2-methyl-3-pyridin-2-ylbutanamide;(3S)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-pyridin-3-ylbutanamide
CID 160600685
(2S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 118938264
2-amino-3-(2,2-dimethylcyclopropyl)benzimidazole-5-carbonitrile
CID 104714978

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-cyclobutylbenzimidazole-5-carbonitrile;(2R)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide?
The IUPAC name of 2-amino-3-cyclobutylbenzimidazole-5-carbonitrile;(2R)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide (CID 159736376) is 2-amino-3-cyclobutylbenzimidazole-5-carbonitrile;(2R)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide.
What is the SMILES notation for 2-amino-3-cyclobutylbenzimidazole-5-carbonitrile;(2R)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide?
The canonical SMILES for 2-amino-3-cyclobutylbenzimidazole-5-carbonitrile;(2R)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide is C[C@H](C(=O)Nc1nc2ccc(C#N)cc2n1C1CCC1)N(C)CC(F)(F)F.N#Cc1ccc2nc(N)n(C3CCC3)c2c1.
What is the InChIKey of 2-amino-3-cyclobutylbenzimidazole-5-carbonitrile;(2R)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide?
The InChIKey is NBWWPPBGXWLDLV-RFVHGSKJSA-N. The full InChI is InChI=1S/C18H20F3N5O.C12H12N4/c1-11(25(2)10-18(19,20)21)16(27)24-17-23-14-7-6-12(9-22)8-15(14)26(17)13-4-3-5-13;13-7-8-4-5-10-11(6-8)16(12(14)15-10)9-2-1-3-9/h6-8,11,13H,3-5,10H2,1-2H3,(H,23,24,27);4-6,9H,1-3H2,(H2,14,15)/t11-;/m1./s1.
What are the key properties of 2-amino-3-cyclobutylbenzimidazole-5-carbonitrile;(2R)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide?
2-amino-3-cyclobutylbenzimidazole-5-carbonitrile;(2R)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide has a molecular weight of 591.64 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-cyclobutylbenzimidazole-5-carbonitrile;(2R)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide is sourced from PubChem (CID 159736376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).