N-[1-[[1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2-methylpropylamino)methyl]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide

C35H40FN7O2S — CID 140758944

IUPACN-[1-[[1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2-methylpropylamino)methyl]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide
SMILESCC(C)CNCc1ccc2c(c1)nc(NC(=O)c1ccc(-c3ccnc(F)c3)s1)n2CC1CCCN1C(=O)C(C#N)=CC(C)(C)C
InChIInChI=1S/C35H40FN7O2S/c1-22(2)19-38-20-23-8-9-28-27(15-23)40-34(41-32(44)30-11-10-29(46-30)24-12-13-39-31(36)16-24)43(28)21-26-7-6-14-42(26)33(45)25(18-37)17-35(3,4)5/h8-13,15-17,22,26,38H,6-7,14,19-21H2,1-5H3,(H,40,41,44)
InChIKeyINNKYHLQLDGTFD-UHFFFAOYSA-N
MW641.82 g/mol
LogP6.78
Rot. Bonds10

About N-[1-[[1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2-methylpropylamino)methyl]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide

N-[1-[[1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2-methylpropylamino)methyl]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide (PubChem CID 140758944) has the molecular formula C35H40FN7O2S and a molecular weight of 641.82 g/mol. Its IUPAC name is N-[1-[[1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2-methylpropylamino)methyl]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2-methylpropylamino)methyl]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide
PubChem CID140758944
Molecular FormulaC35H40FN7O2S
Molecular Weight641.82 g/mol
Exact Mass641.29
IUPAC NameN-[1-[[1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2-methylpropylamino)methyl]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide
SMILESCC(C)CNCc1ccc2c(c1)nc(NC(=O)c1ccc(-c3ccnc(F)c3)s1)n2CC1CCCN1C(=O)C(C#N)=CC(C)(C)C
InChIInChI=1S/C35H40FN7O2S/c1-22(2)19-38-20-23-8-9-28-27(15-23)40-34(41-32(44)30-11-10-29(46-30)24-12-13-39-31(36)16-24)43(28)21-26-7-6-14-42(26)33(45)25(18-37)17-35(3,4)5/h8-13,15-17,22,26,38H,6-7,14,19-21H2,1-5H3,(H,40,41,44)
InChIKeyINNKYHLQLDGTFD-UHFFFAOYSA-N
XLogP6.78
TPSA115.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.82
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[[1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2-methylpropylamino)methyl]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide?
The IUPAC name of N-[1-[[1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2-methylpropylamino)methyl]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide (CID 140758944) is N-[1-[[1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2-methylpropylamino)methyl]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[[1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2-methylpropylamino)methyl]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-[[1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2-methylpropylamino)methyl]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide is CC(C)CNCc1ccc2c(c1)nc(NC(=O)c1ccc(-c3ccnc(F)c3)s1)n2CC1CCCN1C(=O)C(C#N)=CC(C)(C)C.
What is the InChIKey of N-[1-[[1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2-methylpropylamino)methyl]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide?
The InChIKey is INNKYHLQLDGTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN7O2S/c1-22(2)19-38-20-23-8-9-28-27(15-23)40-34(41-32(44)30-11-10-29(46-30)24-12-13-39-31(36)16-24)43(28)21-26-7-6-14-42(26)33(45)25(18-37)17-35(3,4)5/h8-13,15-17,22,26,38H,6-7,14,19-21H2,1-5H3,(H,40,41,44).
What are the key properties of N-[1-[[1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2-methylpropylamino)methyl]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide?
N-[1-[[1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2-methylpropylamino)methyl]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide has a molecular weight of 641.82 g/mol, XLogP of 6.78, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2-methylpropylamino)methyl]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide is sourced from PubChem (CID 140758944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).