N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

C30H34F2N6O3S — CID 73331535

IUPACN-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
SMILESCC(C)/C=C(\C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2cc(CN3CCOCC3)ccc21
InChIInChI=1S/C30H34F2N6O3S/c1-19(2)14-21(16-33)29(40)37-9-3-4-22(37)18-38-24-6-5-20(17-36-10-12-41-13-11-36)15-23(24)34-30(38)35-28(39)26-8-7-25(42-26)27(31)32/h5-8,14-15,19,22,27H,3-4,9-13,17-18H2,1-2H3,(H,34,35,39)/b21-14+/t22-/m1/s1
InChIKeyZRWPMNRGOJUQEC-QJUACMODSA-N
MW596.70 g/mol
LogP5.22
Rot. Bonds9

About N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (PubChem CID 73331535) has the molecular formula C30H34F2N6O3S and a molecular weight of 596.70 g/mol. Its IUPAC name is N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
PubChem CID73331535
Molecular FormulaC30H34F2N6O3S
Molecular Weight596.70 g/mol
Exact Mass596.24
IUPAC NameN-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
SMILESCC(C)/C=C(\C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2cc(CN3CCOCC3)ccc21
InChIInChI=1S/C30H34F2N6O3S/c1-19(2)14-21(16-33)29(40)37-9-3-4-22(37)18-38-24-6-5-20(17-36-10-12-41-13-11-36)15-23(24)34-30(38)35-28(39)26-8-7-25(42-26)27(31)32/h5-8,14-15,19,22,27H,3-4,9-13,17-18H2,1-2H3,(H,34,35,39)/b21-14+/t22-/m1/s1
InChIKeyZRWPMNRGOJUQEC-QJUACMODSA-N
XLogP5.22
TPSA103.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.70
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-(morpholin-4-ylmethyl)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-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The IUPAC name of N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (CID 73331535) is N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is CC(C)/C=C(\C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2cc(CN3CCOCC3)ccc21.
What is the InChIKey of N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The InChIKey is ZRWPMNRGOJUQEC-QJUACMODSA-N. The full InChI is InChI=1S/C30H34F2N6O3S/c1-19(2)14-21(16-33)29(40)37-9-3-4-22(37)18-38-24-6-5-20(17-36-10-12-41-13-11-36)15-23(24)34-30(38)35-28(39)26-8-7-25(42-26)27(31)32/h5-8,14-15,19,22,27H,3-4,9-13,17-18H2,1-2H3,(H,34,35,39)/b21-14+/t22-/m1/s1.
What are the key properties of N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide has a molecular weight of 596.70 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is sourced from PubChem (CID 73331535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).