N-[1-[[(2R)-1-[(Z)-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

C32H38F2N6O3S — CID 90045464

IUPACN-[1-[[(2R)-1-[(Z)-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
SMILESCC(C)(C)CNCc1ccc2nc(NC(=O)c3ccc(C(F)F)s3)n(C[C@H]3CCCN3C(=O)/C(C#N)=C\C3(C)COC3)c2c1
InChIInChI=1S/C32H38F2N6O3S/c1-31(2,3)17-36-15-20-7-8-23-24(12-20)40(30(37-23)38-28(41)26-10-9-25(44-26)27(33)34)16-22-6-5-11-39(22)29(42)21(14-35)13-32(4)18-43-19-32/h7-10,12-13,22,27,36H,5-6,11,15-19H2,1-4H3,(H,37,38,41)/b21-13-/t22-/m1/s1
InChIKeyYPALOWSXANXYME-WCCCRJGXSA-N
MW624.76 g/mol
LogP5.90
Rot. Bonds10

About N-[1-[[(2R)-1-[(Z)-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

N-[1-[[(2R)-1-[(Z)-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (PubChem CID 90045464) has the molecular formula C32H38F2N6O3S and a molecular weight of 624.76 g/mol. Its IUPAC name is N-[1-[[(2R)-1-[(Z)-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[(2R)-1-[(Z)-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
PubChem CID90045464
Molecular FormulaC32H38F2N6O3S
Molecular Weight624.76 g/mol
Exact Mass624.27
IUPAC NameN-[1-[[(2R)-1-[(Z)-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
SMILESCC(C)(C)CNCc1ccc2nc(NC(=O)c3ccc(C(F)F)s3)n(C[C@H]3CCCN3C(=O)/C(C#N)=C\C3(C)COC3)c2c1
InChIInChI=1S/C32H38F2N6O3S/c1-31(2,3)17-36-15-20-7-8-23-24(12-20)40(30(37-23)38-28(41)26-10-9-25(44-26)27(33)34)16-22-6-5-11-39(22)29(42)21(14-35)13-32(4)18-43-19-32/h7-10,12-13,22,27,36H,5-6,11,15-19H2,1-4H3,(H,37,38,41)/b21-13-/t22-/m1/s1
InChIKeyYPALOWSXANXYME-WCCCRJGXSA-N
XLogP5.90
TPSA112.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.76
LogP ≤ 55.90
H-Bond Donors ≤ 52
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-[(Z)-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The IUPAC name of N-[1-[[(2R)-1-[(Z)-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (CID 90045464) is N-[1-[[(2R)-1-[(Z)-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[[(2R)-1-[(Z)-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-[[(2R)-1-[(Z)-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is CC(C)(C)CNCc1ccc2nc(NC(=O)c3ccc(C(F)F)s3)n(C[C@H]3CCCN3C(=O)/C(C#N)=C\C3(C)COC3)c2c1.
What is the InChIKey of N-[1-[[(2R)-1-[(Z)-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The InChIKey is YPALOWSXANXYME-WCCCRJGXSA-N. The full InChI is InChI=1S/C32H38F2N6O3S/c1-31(2,3)17-36-15-20-7-8-23-24(12-20)40(30(37-23)38-28(41)26-10-9-25(44-26)27(33)34)16-22-6-5-11-39(22)29(42)21(14-35)13-32(4)18-43-19-32/h7-10,12-13,22,27,36H,5-6,11,15-19H2,1-4H3,(H,37,38,41)/b21-13-/t22-/m1/s1.
What are the key properties of N-[1-[[(2R)-1-[(Z)-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
N-[1-[[(2R)-1-[(Z)-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide has a molecular weight of 624.76 g/mol, XLogP of 5.90, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2R)-1-[(Z)-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is sourced from PubChem (CID 90045464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).