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

C31H37F2N7O2S — CID 73331534

IUPACN-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(4-methylpiperazin-1-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(CN3CCN(C)CC3)ccc21
InChIInChI=1S/C31H37F2N7O2S/c1-20(2)15-22(17-34)30(42)39-10-4-5-23(39)19-40-25-7-6-21(18-38-13-11-37(3)12-14-38)16-24(25)35-31(40)36-29(41)27-9-8-26(43-27)28(32)33/h6-9,15-16,20,23,28H,4-5,10-14,18-19H2,1-3H3,(H,35,36,41)/b22-15+/t23-/m1/s1
InChIKeyMIFOJSQZKKCGSR-VKIDYWOHSA-N
MW609.75 g/mol
LogP5.13
Rot. Bonds9

About N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(4-methylpiperazin-1-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-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (PubChem CID 73331534) has the molecular formula C31H37F2N7O2S and a molecular weight of 609.75 g/mol. Its IUPAC name is N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(4-methylpiperazin-1-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-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
PubChem CID73331534
Molecular FormulaC31H37F2N7O2S
Molecular Weight609.75 g/mol
Exact Mass609.27
IUPAC NameN-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(4-methylpiperazin-1-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(CN3CCN(C)CC3)ccc21
InChIInChI=1S/C31H37F2N7O2S/c1-20(2)15-22(17-34)30(42)39-10-4-5-23(39)19-40-25-7-6-21(18-38-13-11-37(3)12-14-38)16-24(25)35-31(40)36-29(41)27-9-8-26(43-27)28(32)33/h6-9,15-16,20,23,28H,4-5,10-14,18-19H2,1-3H3,(H,35,36,41)/b22-15+/t23-/m1/s1
InChIKeyMIFOJSQZKKCGSR-VKIDYWOHSA-N
XLogP5.13
TPSA97.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.75
LogP ≤ 55.13
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-[(4-methylpiperazin-1-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-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (CID 73331534) is N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(4-methylpiperazin-1-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-[(4-methylpiperazin-1-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-[(4-methylpiperazin-1-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(CN3CCN(C)CC3)ccc21.
What is the InChIKey of N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The InChIKey is MIFOJSQZKKCGSR-VKIDYWOHSA-N. The full InChI is InChI=1S/C31H37F2N7O2S/c1-20(2)15-22(17-34)30(42)39-10-4-5-23(39)19-40-25-7-6-21(18-38-13-11-37(3)12-14-38)16-24(25)35-31(40)36-29(41)27-9-8-26(43-27)28(32)33/h6-9,15-16,20,23,28H,4-5,10-14,18-19H2,1-3H3,(H,35,36,41)/b22-15+/t23-/m1/s1.
What are the key properties of N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(4-methylpiperazin-1-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-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide has a molecular weight of 609.75 g/mol, XLogP of 5.13, 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-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is sourced from PubChem (CID 73331534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).