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

C30H36F2N6O3S — CID 123945913

IUPACN-[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
SMILESCC(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2cc(CNCC(C)(C)O)ccc21
InChIInChI=1S/C30H36F2N6O3S/c1-18(2)12-20(14-33)28(40)37-11-5-6-21(37)16-38-23-8-7-19(15-34-17-30(3,4)41)13-22(23)35-29(38)36-27(39)25-10-9-24(42-25)26(31)32/h7-10,12-13,18,21,26,34,41H,5-6,11,15-17H2,1-4H3,(H,35,36,39)/t21-/m1/s1
InChIKeyJSVFGRVLUTVNGV-OAQYLSRUSA-N
MW598.72 g/mol
LogP5.25
Rot. Bonds11

About 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

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 (PubChem CID 123945913) has the molecular formula C30H36F2N6O3S and a molecular weight of 598.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID123945913
Molecular FormulaC30H36F2N6O3S
Molecular Weight598.72 g/mol
Exact Mass598.25
IUPAC NameN-[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
SMILESCC(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2cc(CNCC(C)(C)O)ccc21
InChIInChI=1S/C30H36F2N6O3S/c1-18(2)12-20(14-33)28(40)37-11-5-6-21(37)16-38-23-8-7-19(15-34-17-30(3,4)41)13-22(23)35-29(38)36-27(39)25-10-9-24(42-25)26(31)32/h7-10,12-13,18,21,26,34,41H,5-6,11,15-17H2,1-4H3,(H,35,36,39)/t21-/m1/s1
InChIKeyJSVFGRVLUTVNGV-OAQYLSRUSA-N
XLogP5.25
TPSA123.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.72
LogP ≤ 55.25
H-Bond Donors ≤ 53
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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2cc(CNCC(C)(C)O)ccc21.
What is the InChIKey of 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?
The InChIKey is JSVFGRVLUTVNGV-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H36F2N6O3S/c1-18(2)12-20(14-33)28(40)37-11-5-6-21(37)16-38-23-8-7-19(15-34-17-30(3,4)41)13-22(23)35-29(38)36-27(39)25-10-9-24(42-25)26(31)32/h7-10,12-13,18,21,26,34,41H,5-6,11,15-17H2,1-4H3,(H,35,36,39)/t21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 598.72 g/mol, XLogP of 5.25, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123945913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).