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]-3-(difluoromethyl)benzamide

C36H46F2N6O3 — CID 118290621

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]-3-(difluoromethyl)benzamide
SMILESCCOC(C)(C)/C=C(\C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2cccc(C(F)F)c2)nc2cc(CN[C@@H](C)C(C)(C)C)ccc21
InChIInChI=1S/C36H46F2N6O3/c1-8-47-36(6,7)19-27(20-39)33(46)43-16-10-13-28(43)22-44-30-15-14-24(21-40-23(2)35(3,4)5)17-29(30)41-34(44)42-32(45)26-12-9-11-25(18-26)31(37)38/h9,11-12,14-15,17-19,23,28,31,40H,8,10,13,16,21-22H2,1-7H3,(H,41,42,45)/b27-19+/t23-,28+/m0/s1
InChIKeyQASGUMRFEPXCHH-QYNQXXJUSA-N
MW648.80 g/mol
LogP7.01
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]-3-(difluoromethyl)benzamide

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]-3-(difluoromethyl)benzamide (PubChem CID 118290621) has the molecular formula C36H46F2N6O3 and a molecular weight of 648.80 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]-3-(difluoromethyl)benzamide.

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]-3-(difluoromethyl)benzamide
PubChem CID118290621
Molecular FormulaC36H46F2N6O3
Molecular Weight648.80 g/mol
Exact Mass648.36
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]-3-(difluoromethyl)benzamide
SMILESCCOC(C)(C)/C=C(\C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2cccc(C(F)F)c2)nc2cc(CN[C@@H](C)C(C)(C)C)ccc21
InChIInChI=1S/C36H46F2N6O3/c1-8-47-36(6,7)19-27(20-39)33(46)43-16-10-13-28(43)22-44-30-15-14-24(21-40-23(2)35(3,4)5)17-29(30)41-34(44)42-32(45)26-12-9-11-25(18-26)31(37)38/h9,11-12,14-15,17-19,23,28,31,40H,8,10,13,16,21-22H2,1-7H3,(H,41,42,45)/b27-19+/t23-,28+/m0/s1
InChIKeyQASGUMRFEPXCHH-QYNQXXJUSA-N
XLogP7.01
TPSA112.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.80
LogP ≤ 57.01
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-[[(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]-3-(difluoromethyl)benzamide with MolForge

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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]-3-(difluoromethyl)benzamide?
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]-3-(difluoromethyl)benzamide (CID 118290621) 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]-3-(difluoromethyl)benzamide.
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]-3-(difluoromethyl)benzamide?
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]-3-(difluoromethyl)benzamide is CCOC(C)(C)/C=C(\C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2cccc(C(F)F)c2)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]-3-(difluoromethyl)benzamide?
The InChIKey is QASGUMRFEPXCHH-QYNQXXJUSA-N. The full InChI is InChI=1S/C36H46F2N6O3/c1-8-47-36(6,7)19-27(20-39)33(46)43-16-10-13-28(43)22-44-30-15-14-24(21-40-23(2)35(3,4)5)17-29(30)41-34(44)42-32(45)26-12-9-11-25(18-26)31(37)38/h9,11-12,14-15,17-19,23,28,31,40H,8,10,13,16,21-22H2,1-7H3,(H,41,42,45)/b27-19+/t23-,28+/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]-3-(difluoromethyl)benzamide?
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]-3-(difluoromethyl)benzamide has a molecular weight of 648.80 g/mol, XLogP of 7.01, 12 rotatable bonds, 2 hydrogen bond donors, and 7 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]-3-(difluoromethyl)benzamide is sourced from PubChem (CID 118290621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).