5-(2-fluoro-4-pyridinyl)-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide

C26H24FN5O2S — CID 139441030

IUPAC5-(2-fluoro-4-pyridinyl)-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2c(NC(=O)c3ccc(-c4ccnc(F)c4)s3)nc3ccccc32)CC1
InChIInChI=1S/C26H24FN5O2S/c1-2-24(33)31-14-5-6-18(12-15-31)32-20-8-4-3-7-19(20)29-26(32)30-25(34)22-10-9-21(35-22)17-11-13-28-23(27)16-17/h2-4,7-11,13,16,18H,1,5-6,12,14-15H2,(H,29,30,34)/t18-/m1/s1
InChIKeyKVSZHMCMBSEHEK-GOSISDBHSA-N
MW489.58 g/mol
LogP5.29
Rot. Bonds5

About 5-(2-fluoro-4-pyridinyl)-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide

5-(2-fluoro-4-pyridinyl)-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 139441030) has the molecular formula C26H24FN5O2S and a molecular weight of 489.58 g/mol. Its IUPAC name is 5-(2-fluoro-4-pyridinyl)-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(2-fluoro-4-pyridinyl)-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID139441030
Molecular FormulaC26H24FN5O2S
Molecular Weight489.58 g/mol
Exact Mass489.16
IUPAC Name5-(2-fluoro-4-pyridinyl)-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2c(NC(=O)c3ccc(-c4ccnc(F)c4)s3)nc3ccccc32)CC1
InChIInChI=1S/C26H24FN5O2S/c1-2-24(33)31-14-5-6-18(12-15-31)32-20-8-4-3-7-19(20)29-26(32)30-25(34)22-10-9-21(35-22)17-11-13-28-23(27)16-17/h2-4,7-11,13,16,18H,1,5-6,12,14-15H2,(H,29,30,34)/t18-/m1/s1
InChIKeyKVSZHMCMBSEHEK-GOSISDBHSA-N
XLogP5.29
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[2-(hydroxymethyl)-4-pyridinyl]-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 139441038
5-(1-methyl-2-oxo-4-pyridinyl)-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 139440993
5-methyl-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 139440948
4-methyl-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 139440943
5-(2-aminopyrimidin-4-yl)-N-[1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 142287290
N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)thiophene-2-carboxamide
CID 159296169
N-[1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)benzimidazol-2-yl]-5-pyridazin-3-ylthiophene-2-carboxamide
CID 142287370
N-[5-(morpholin-4-ylmethyl)-1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
CID 139441044
5-(difluoromethyl)-N-[5-[[(3-hydroxycyclobutyl)amino]methyl]-1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 139440964
methyl 5-[[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylate
CID 134277741
tert-butyl 2-[2-[[5-[2-(hydroxymethyl)-4-pyridinyl]thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 134277870
N-[1-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-difluoroethylamino)methyl]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide
CID 140855702

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-4-pyridinyl)-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-(2-fluoro-4-pyridinyl)-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide (CID 139441030) is 5-(2-fluoro-4-pyridinyl)-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(2-fluoro-4-pyridinyl)-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-(2-fluoro-4-pyridinyl)-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide is C=CC(=O)N1CCC[C@@H](n2c(NC(=O)c3ccc(-c4ccnc(F)c4)s3)nc3ccccc32)CC1.
What is the InChIKey of 5-(2-fluoro-4-pyridinyl)-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is KVSZHMCMBSEHEK-GOSISDBHSA-N. The full InChI is InChI=1S/C26H24FN5O2S/c1-2-24(33)31-14-5-6-18(12-15-31)32-20-8-4-3-7-19(20)29-26(32)30-25(34)22-10-9-21(35-22)17-11-13-28-23(27)16-17/h2-4,7-11,13,16,18H,1,5-6,12,14-15H2,(H,29,30,34)/t18-/m1/s1.
What are the key properties of 5-(2-fluoro-4-pyridinyl)-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide?
5-(2-fluoro-4-pyridinyl)-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-4-pyridinyl)-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 139441030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).