N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,6-dimethylmorpholin-4-yl)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

C32H38F2N6O3S — CID 73331402

IUPACN-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,6-dimethylmorpholin-4-yl)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(CN3CC(C)OC(C)C3)ccc21
InChIInChI=1S/C32H38F2N6O3S/c1-19(2)12-23(14-35)31(42)39-11-5-6-24(39)18-40-26-8-7-22(17-38-15-20(3)43-21(4)16-38)13-25(26)36-32(40)37-30(41)28-10-9-27(44-28)29(33)34/h7-10,12-13,19-21,24,29H,5-6,11,15-18H2,1-4H3,(H,36,37,41)/b23-12+/t20?,21?,24-/m1/s1
InChIKeyQMUSWUITMHPMBD-XBLGMINGSA-N
MW624.76 g/mol
LogP5.99
Rot. Bonds9

About N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,6-dimethylmorpholin-4-yl)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,6-dimethylmorpholin-4-yl)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (PubChem CID 73331402) has the molecular formula C32H38F2N6O3S and a molecular weight of 624.76 g/mol. Its IUPAC name is N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,6-dimethylmorpholin-4-yl)methyl]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-[(2,6-dimethylmorpholin-4-yl)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
PubChem CID73331402
Molecular FormulaC32H38F2N6O3S
Molecular Weight624.76 g/mol
Exact Mass624.27
IUPAC NameN-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,6-dimethylmorpholin-4-yl)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(CN3CC(C)OC(C)C3)ccc21
InChIInChI=1S/C32H38F2N6O3S/c1-19(2)12-23(14-35)31(42)39-11-5-6-24(39)18-40-26-8-7-22(17-38-15-20(3)43-21(4)16-38)13-25(26)36-32(40)37-30(41)28-10-9-27(44-28)29(33)34/h7-10,12-13,19-21,24,29H,5-6,11,15-18H2,1-4H3,(H,36,37,41)/b23-12+/t20?,21?,24-/m1/s1
InChIKeyQMUSWUITMHPMBD-XBLGMINGSA-N
XLogP5.99
TPSA103.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.76
LogP ≤ 55.99
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'}

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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-[(2,6-dimethylmorpholin-4-yl)methyl]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-[(2,6-dimethylmorpholin-4-yl)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (CID 73331402) is N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,6-dimethylmorpholin-4-yl)methyl]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-[(2,6-dimethylmorpholin-4-yl)methyl]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-[(2,6-dimethylmorpholin-4-yl)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(CN3CC(C)OC(C)C3)ccc21.
What is the InChIKey of N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,6-dimethylmorpholin-4-yl)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The InChIKey is QMUSWUITMHPMBD-XBLGMINGSA-N. The full InChI is InChI=1S/C32H38F2N6O3S/c1-19(2)12-23(14-35)31(42)39-11-5-6-24(39)18-40-26-8-7-22(17-38-15-20(3)43-21(4)16-38)13-25(26)36-32(40)37-30(41)28-10-9-27(44-28)29(33)34/h7-10,12-13,19-21,24,29H,5-6,11,15-18H2,1-4H3,(H,36,37,41)/b23-12+/t20?,21?,24-/m1/s1.
What are the key properties of N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,6-dimethylmorpholin-4-yl)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,6-dimethylmorpholin-4-yl)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide has a molecular weight of 624.76 g/mol, XLogP of 5.99, 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-[(2,6-dimethylmorpholin-4-yl)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is sourced from PubChem (CID 73331402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).