N-[1-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

C32H40F2N6O2S — CID 73330822

IUPACN-[1-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
SMILESC[C@H](NCc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2[C@@H]1CCN(C(=O)/C(C#N)=C/C(C)(C)C)C1)C(C)(C)C
InChIInChI=1S/C32H40F2N6O2S/c1-19(32(5,6)7)36-17-20-8-9-24-23(14-20)37-30(38-28(41)26-11-10-25(43-26)27(33)34)40(24)22-12-13-39(18-22)29(42)21(16-35)15-31(2,3)4/h8-11,14-15,19,22,27,36H,12-13,17-18H2,1-7H3,(H,37,38,41)/b21-15+/t19-,22+/m0/s1
InChIKeyUCLNSZFXRXOOOC-FNWIMSFCSA-N
MW610.78 g/mol
LogP7.08
Rot. Bonds8

About N-[1-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

N-[1-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (PubChem CID 73330822) has the molecular formula C32H40F2N6O2S and a molecular weight of 610.78 g/mol. Its IUPAC name is N-[1-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
PubChem CID73330822
Molecular FormulaC32H40F2N6O2S
Molecular Weight610.78 g/mol
Exact Mass610.29
IUPAC NameN-[1-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
SMILESC[C@H](NCc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2[C@@H]1CCN(C(=O)/C(C#N)=C/C(C)(C)C)C1)C(C)(C)C
InChIInChI=1S/C32H40F2N6O2S/c1-19(32(5,6)7)36-17-20-8-9-24-23(14-20)37-30(38-28(41)26-11-10-25(43-26)27(33)34)40(24)22-12-13-39(18-22)29(42)21(16-35)15-31(2,3)4/h8-11,14-15,19,22,27,36H,12-13,17-18H2,1-7H3,(H,37,38,41)/b21-15+/t19-,22+/m0/s1
InChIKeyUCLNSZFXRXOOOC-FNWIMSFCSA-N
XLogP7.08
TPSA103.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.78
LogP ≤ 57.08
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'}

Analyze N-[1-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The IUPAC name of N-[1-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (CID 73330822) is N-[1-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is C[C@H](NCc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2[C@@H]1CCN(C(=O)/C(C#N)=C/C(C)(C)C)C1)C(C)(C)C.
What is the InChIKey of N-[1-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The InChIKey is UCLNSZFXRXOOOC-FNWIMSFCSA-N. The full InChI is InChI=1S/C32H40F2N6O2S/c1-19(32(5,6)7)36-17-20-8-9-24-23(14-20)37-30(38-28(41)26-11-10-25(43-26)27(33)34)40(24)22-12-13-39(18-22)29(42)21(16-35)15-31(2,3)4/h8-11,14-15,19,22,27,36H,12-13,17-18H2,1-7H3,(H,37,38,41)/b21-15+/t19-,22+/m0/s1.
What are the key properties of N-[1-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
N-[1-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide has a molecular weight of 610.78 g/mol, XLogP of 7.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is sourced from PubChem (CID 73330822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).