1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one

C29H25F2N3O2S — CID 167552218

IUPAC1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one
SMILESC#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ncccc4F)nc4cc(C(=O)CC)c(F)cc43)C2)s1
InChIInChI=1S/C29H25F2N3O2S/c1-3-19-10-11-27(37-19)26(36)14-17-7-5-8-18(13-17)34-24-16-22(31)20(25(35)4-2)15-23(24)33-29(34)28-21(30)9-6-12-32-28/h1,6,9-12,15-18H,4-5,7-8,13-14H2,2H3/t17-,18+/m1/s1
InChIKeyNGVUDEJRLQTNJZ-MSOLQXFVSA-N
MW517.60 g/mol
LogP7.02
Rot. Bonds7

About 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one

1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one (PubChem CID 167552218) has the molecular formula C29H25F2N3O2S and a molecular weight of 517.60 g/mol. Its IUPAC name is 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one
PubChem CID167552218
Molecular FormulaC29H25F2N3O2S
Molecular Weight517.60 g/mol
Exact Mass517.16
IUPAC Name1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one
SMILESC#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ncccc4F)nc4cc(C(=O)CC)c(F)cc43)C2)s1
InChIInChI=1S/C29H25F2N3O2S/c1-3-19-10-11-27(37-19)26(36)14-17-7-5-8-18(13-17)34-24-16-22(31)20(25(35)4-2)15-23(24)33-29(34)28-21(30)9-6-12-32-28/h1,6,9-12,15-18H,4-5,7-8,13-14H2,2H3/t17-,18+/m1/s1
InChIKeyNGVUDEJRLQTNJZ-MSOLQXFVSA-N
XLogP7.02
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.60
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one with MolForge

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Related Compounds

Bcat-IN-1
CID 118988431
Methanone, [5-(1-methyl-1H-benzimidazol-2-yl)-2-thienyl]phenyl-
CID 874018
2-(benzo[b]thiophen-2-yl)-N,N-diisopentyl-3-(3-(piperidin-1-yl)propyl)-3H-benzo[d]imidazole-5-carboxamide
CID 44432963
6-acetamido-N-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]pyridine-3-carboxamide
CID 44530605
N-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]pyridine-4-carboxamide
CID 44530751
N-[3-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]pyridine-4-carboxamide
CID 44530759
[6-(Benzimidazol-1-yl)-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone
CID 127035996
1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide
CID 127043978
1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-3-ylbenzimidazole-5-carboxamide
CID 127043979
1-[(1R,3S)-3-[(5-cyanothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide
CID 127044545
1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-propan-2-yl-2-pyridin-2-ylbenzimidazole-5-carboxamide
CID 127044553
1-[3-(6-Thiophen-2-ylimidazo[1,2-a]pyrazin-3-yl)phenyl]ethanone
CID 117769812

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one?
The IUPAC name of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one (CID 167552218) is 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one.
What is the SMILES notation for 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one?
The canonical SMILES for 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one is C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ncccc4F)nc4cc(C(=O)CC)c(F)cc43)C2)s1.
What is the InChIKey of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one?
The InChIKey is NGVUDEJRLQTNJZ-MSOLQXFVSA-N. The full InChI is InChI=1S/C29H25F2N3O2S/c1-3-19-10-11-27(37-19)26(36)14-17-7-5-8-18(13-17)34-24-16-22(31)20(25(35)4-2)15-23(24)33-29(34)28-21(30)9-6-12-32-28/h1,6,9-12,15-18H,4-5,7-8,13-14H2,2H3/t17-,18+/m1/s1.
What are the key properties of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one?
1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one has a molecular weight of 517.60 g/mol, XLogP of 7.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one is sourced from PubChem (CID 167552218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).