N-[1-[[(2R)-1-[2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-5-[[(3-methyloxetan-3-yl)methylamino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

C32H36F2N6O4S — CID 90044191

IUPACN-[1-[[(2R)-1-[2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-5-[[(3-methyloxetan-3-yl)methylamino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
SMILESCC1(C=C(C#N)C(=O)N2CCC[C@@H]2Cn2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CNCC4(C)COC4)ccc32)COC1
InChIInChI=1S/C32H36F2N6O4S/c1-31(16-43-17-31)11-21(12-35)29(42)39-9-3-4-22(39)14-40-24-6-5-20(13-36-15-32(2)18-44-19-32)10-23(24)37-30(40)38-28(41)26-8-7-25(45-26)27(33)34/h5-8,10-11,22,27,36H,3-4,9,13-19H2,1-2H3,(H,37,38,41)/t22-/m1/s1
InChIKeyNXRYYYPWMLNEQW-JOCHJYFZSA-N
MW638.74 g/mol
LogP4.89
Rot. Bonds11

About N-[1-[[(2R)-1-[2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-5-[[(3-methyloxetan-3-yl)methylamino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

N-[1-[[(2R)-1-[2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-5-[[(3-methyloxetan-3-yl)methylamino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (PubChem CID 90044191) has the molecular formula C32H36F2N6O4S and a molecular weight of 638.74 g/mol. Its IUPAC name is N-[1-[[(2R)-1-[2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-5-[[(3-methyloxetan-3-yl)methylamino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[(2R)-1-[2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-5-[[(3-methyloxetan-3-yl)methylamino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
PubChem CID90044191
Molecular FormulaC32H36F2N6O4S
Molecular Weight638.74 g/mol
Exact Mass638.25
IUPAC NameN-[1-[[(2R)-1-[2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-5-[[(3-methyloxetan-3-yl)methylamino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
SMILESCC1(C=C(C#N)C(=O)N2CCC[C@@H]2Cn2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CNCC4(C)COC4)ccc32)COC1
InChIInChI=1S/C32H36F2N6O4S/c1-31(16-43-17-31)11-21(12-35)29(42)39-9-3-4-22(39)14-40-24-6-5-20(13-36-15-32(2)18-44-19-32)10-23(24)37-30(40)38-28(41)26-8-7-25(45-26)27(33)34/h5-8,10-11,22,27,36H,3-4,9,13-19H2,1-2H3,(H,37,38,41)/t22-/m1/s1
InChIKeyNXRYYYPWMLNEQW-JOCHJYFZSA-N
XLogP4.89
TPSA121.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.74
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-5-[[(3-methyloxetan-3-yl)methylamino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2R)-1-[2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-5-[[(3-methyloxetan-3-yl)methylamino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The IUPAC name of N-[1-[[(2R)-1-[2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-5-[[(3-methyloxetan-3-yl)methylamino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (CID 90044191) is N-[1-[[(2R)-1-[2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-5-[[(3-methyloxetan-3-yl)methylamino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[[(2R)-1-[2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-5-[[(3-methyloxetan-3-yl)methylamino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-[[(2R)-1-[2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-5-[[(3-methyloxetan-3-yl)methylamino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is CC1(C=C(C#N)C(=O)N2CCC[C@@H]2Cn2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CNCC4(C)COC4)ccc32)COC1.
What is the InChIKey of N-[1-[[(2R)-1-[2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-5-[[(3-methyloxetan-3-yl)methylamino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The InChIKey is NXRYYYPWMLNEQW-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H36F2N6O4S/c1-31(16-43-17-31)11-21(12-35)29(42)39-9-3-4-22(39)14-40-24-6-5-20(13-36-15-32(2)18-44-19-32)10-23(24)37-30(40)38-28(41)26-8-7-25(45-26)27(33)34/h5-8,10-11,22,27,36H,3-4,9,13-19H2,1-2H3,(H,37,38,41)/t22-/m1/s1.
What are the key properties of N-[1-[[(2R)-1-[2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-5-[[(3-methyloxetan-3-yl)methylamino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
N-[1-[[(2R)-1-[2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-5-[[(3-methyloxetan-3-yl)methylamino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide has a molecular weight of 638.74 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2R)-1-[2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-5-[[(3-methyloxetan-3-yl)methylamino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is sourced from PubChem (CID 90044191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).