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

C34H44F2N6O3S — CID 73331537

IUPACN-[1-[[(2R)-1-[(E)-2-cyano-4-ethoxy-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
SMILESCCOC(C)(C)/C=C(\C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2cc(CN[C@@H](C)C(C)(C)C)ccc21
InChIInChI=1S/C34H44F2N6O3S/c1-8-45-34(6,7)17-23(18-37)31(44)41-15-9-10-24(41)20-42-26-12-11-22(19-38-21(2)33(3,4)5)16-25(26)39-32(42)40-30(43)28-14-13-27(46-28)29(35)36/h11-14,16-17,21,24,29,38H,8-10,15,19-20H2,1-7H3,(H,39,40,43)/b23-17+/t21-,24+/m0/s1
InChIKeyMHMWEMPKZFEAKU-XQZFXEBXSA-N
MW654.83 g/mol
LogP7.07
Rot. Bonds12

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

N-[1-[[(2R)-1-[(E)-2-cyano-4-ethoxy-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (PubChem CID 73331537) has the molecular formula C34H44F2N6O3S and a molecular weight of 654.83 g/mol. Its IUPAC name is N-[1-[[(2R)-1-[(E)-2-cyano-4-ethoxy-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[(2R)-1-[(E)-2-cyano-4-ethoxy-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
PubChem CID73331537
Molecular FormulaC34H44F2N6O3S
Molecular Weight654.83 g/mol
Exact Mass654.32
IUPAC NameN-[1-[[(2R)-1-[(E)-2-cyano-4-ethoxy-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
SMILESCCOC(C)(C)/C=C(\C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2cc(CN[C@@H](C)C(C)(C)C)ccc21
InChIInChI=1S/C34H44F2N6O3S/c1-8-45-34(6,7)17-23(18-37)31(44)41-15-9-10-24(41)20-42-26-12-11-22(19-38-21(2)33(3,4)5)16-25(26)39-32(42)40-30(43)28-14-13-27(46-28)29(35)36/h11-14,16-17,21,24,29,38H,8-10,15,19-20H2,1-7H3,(H,39,40,43)/b23-17+/t21-,24+/m0/s1
InChIKeyMHMWEMPKZFEAKU-XQZFXEBXSA-N
XLogP7.07
TPSA112.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.83
LogP ≤ 57.07
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2R)-1-[(E)-2-cyano-4-ethoxy-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The IUPAC name of N-[1-[[(2R)-1-[(E)-2-cyano-4-ethoxy-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (CID 73331537) is N-[1-[[(2R)-1-[(E)-2-cyano-4-ethoxy-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-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-[[(2R)-1-[(E)-2-cyano-4-ethoxy-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-[[(2R)-1-[(E)-2-cyano-4-ethoxy-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is CCOC(C)(C)/C=C(\C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2cc(CN[C@@H](C)C(C)(C)C)ccc21.
What is the InChIKey of N-[1-[[(2R)-1-[(E)-2-cyano-4-ethoxy-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The InChIKey is MHMWEMPKZFEAKU-XQZFXEBXSA-N. The full InChI is InChI=1S/C34H44F2N6O3S/c1-8-45-34(6,7)17-23(18-37)31(44)41-15-9-10-24(41)20-42-26-12-11-22(19-38-21(2)33(3,4)5)16-25(26)39-32(42)40-30(43)28-14-13-27(46-28)29(35)36/h11-14,16-17,21,24,29,38H,8-10,15,19-20H2,1-7H3,(H,39,40,43)/b23-17+/t21-,24+/m0/s1.
What are the key properties of N-[1-[[(2R)-1-[(E)-2-cyano-4-ethoxy-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
N-[1-[[(2R)-1-[(E)-2-cyano-4-ethoxy-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide has a molecular weight of 654.83 g/mol, XLogP of 7.07, 12 rotatable bonds, 2 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-ethoxy-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is sourced from PubChem (CID 73331537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).