N-[1-[(3S)-1-(4-amino-2-cyano-4-methylpent-2-enoyl)pyrrolidin-3-yl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

C24H24F2N6O2S — CID 140773767

IUPACN-[1-[(3S)-1-(4-amino-2-cyano-4-methylpent-2-enoyl)pyrrolidin-3-yl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
SMILESCC(C)(N)C=C(C#N)C(=O)N1CC[C@H](n2c(NC(=O)c3ccc(C(F)F)s3)nc3ccccc32)C1
InChIInChI=1S/C24H24F2N6O2S/c1-24(2,28)11-14(12-27)22(34)31-10-9-15(13-31)32-17-6-4-3-5-16(17)29-23(32)30-21(33)19-8-7-18(35-19)20(25)26/h3-8,11,15,20H,9-10,13,28H2,1-2H3,(H,29,30,33)/t15-/m0/s1
InChIKeyCXHUGPXIBRZISP-HNNXBMFYSA-N
MW498.56 g/mol
LogP4.25
Rot. Bonds6

About N-[1-[(3S)-1-(4-amino-2-cyano-4-methylpent-2-enoyl)pyrrolidin-3-yl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

N-[1-[(3S)-1-(4-amino-2-cyano-4-methylpent-2-enoyl)pyrrolidin-3-yl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (PubChem CID 140773767) has the molecular formula C24H24F2N6O2S and a molecular weight of 498.56 g/mol. Its IUPAC name is N-[1-[(3S)-1-(4-amino-2-cyano-4-methylpent-2-enoyl)pyrrolidin-3-yl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(3S)-1-(4-amino-2-cyano-4-methylpent-2-enoyl)pyrrolidin-3-yl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
PubChem CID140773767
Molecular FormulaC24H24F2N6O2S
Molecular Weight498.56 g/mol
Exact Mass498.16
IUPAC NameN-[1-[(3S)-1-(4-amino-2-cyano-4-methylpent-2-enoyl)pyrrolidin-3-yl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
SMILESCC(C)(N)C=C(C#N)C(=O)N1CC[C@H](n2c(NC(=O)c3ccc(C(F)F)s3)nc3ccccc32)C1
InChIInChI=1S/C24H24F2N6O2S/c1-24(2,28)11-14(12-27)22(34)31-10-9-15(13-31)32-17-6-4-3-5-16(17)29-23(32)30-21(33)19-8-7-18(35-19)20(25)26/h3-8,11,15,20H,9-10,13,28H2,1-2H3,(H,29,30,33)/t15-/m0/s1
InChIKeyCXHUGPXIBRZISP-HNNXBMFYSA-N
XLogP4.25
TPSA117.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-[[(2R)-1-(2-cyano-5-hydroxy-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
CID 123359921
N-[1-[2-[[(E)-2-cyano-3-(2,2-dimethylpropylsulfanyl)prop-2-enoyl]-methylamino]ethyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
CID 126603744
N-[1-[[(2R)-1-(2-cyano-7-hydroxy-2,6,6-trimethylheptanoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
CID 126603747
5-methyl-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 139440948
tert-butyl (2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 140682779
N-[1-[[1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(3,3-dimethylbutan-2-ylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
CID 123965739
N-[1-[[(2R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
CID 73331986
N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
CID 140682829
1-[[(2R)-1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide
CID 123161058
5-(1-methyl-2-oxo-4-pyridinyl)-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 139440993
N-[1-[[(2R)-1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
CID 123945913
tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-ethylbenzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 159693083

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3S)-1-(4-amino-2-cyano-4-methylpent-2-enoyl)pyrrolidin-3-yl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The IUPAC name of N-[1-[(3S)-1-(4-amino-2-cyano-4-methylpent-2-enoyl)pyrrolidin-3-yl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (CID 140773767) is N-[1-[(3S)-1-(4-amino-2-cyano-4-methylpent-2-enoyl)pyrrolidin-3-yl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[(3S)-1-(4-amino-2-cyano-4-methylpent-2-enoyl)pyrrolidin-3-yl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-[(3S)-1-(4-amino-2-cyano-4-methylpent-2-enoyl)pyrrolidin-3-yl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is CC(C)(N)C=C(C#N)C(=O)N1CC[C@H](n2c(NC(=O)c3ccc(C(F)F)s3)nc3ccccc32)C1.
What is the InChIKey of N-[1-[(3S)-1-(4-amino-2-cyano-4-methylpent-2-enoyl)pyrrolidin-3-yl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The InChIKey is CXHUGPXIBRZISP-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H24F2N6O2S/c1-24(2,28)11-14(12-27)22(34)31-10-9-15(13-31)32-17-6-4-3-5-16(17)29-23(32)30-21(33)19-8-7-18(35-19)20(25)26/h3-8,11,15,20H,9-10,13,28H2,1-2H3,(H,29,30,33)/t15-/m0/s1.
What are the key properties of N-[1-[(3S)-1-(4-amino-2-cyano-4-methylpent-2-enoyl)pyrrolidin-3-yl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
N-[1-[(3S)-1-(4-amino-2-cyano-4-methylpent-2-enoyl)pyrrolidin-3-yl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide has a molecular weight of 498.56 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3S)-1-(4-amino-2-cyano-4-methylpent-2-enoyl)pyrrolidin-3-yl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is sourced from PubChem (CID 140773767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).