6-(3-carbamoyl-4-fluorophenyl)-N-[1-(3,5-dimethoxyphenyl)ethyl]-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide

C28H28FN5O4 — CID 146371011

IUPAC6-(3-carbamoyl-4-fluorophenyl)-N-[1-(3,5-dimethoxyphenyl)ethyl]-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide
SMILESCOc1cc(OC)cc(C(C)NC(=O)c2cc(Cn3ccnc3C)cc(-c3ccc(F)c(C(N)=O)c3)n2)c1
InChIInChI=1S/C28H28FN5O4/c1-16(20-11-21(37-3)14-22(12-20)38-4)32-28(36)26-10-18(15-34-8-7-31-17(34)2)9-25(33-26)19-5-6-24(29)23(13-19)27(30)35/h5-14,16H,15H2,1-4H3,(H2,30,35)(H,32,36)
InChIKeyQBLGEMQQNMLGSL-UHFFFAOYSA-N
MW517.56 g/mol
LogP4.05
Rot. Bonds9

About 6-(3-carbamoyl-4-fluorophenyl)-N-[1-(3,5-dimethoxyphenyl)ethyl]-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide

6-(3-carbamoyl-4-fluorophenyl)-N-[1-(3,5-dimethoxyphenyl)ethyl]-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide (PubChem CID 146371011) has the molecular formula C28H28FN5O4 and a molecular weight of 517.56 g/mol. Its IUPAC name is 6-(3-carbamoyl-4-fluorophenyl)-N-[1-(3,5-dimethoxyphenyl)ethyl]-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(3-carbamoyl-4-fluorophenyl)-N-[1-(3,5-dimethoxyphenyl)ethyl]-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide
PubChem CID146371011
Molecular FormulaC28H28FN5O4
Molecular Weight517.56 g/mol
Exact Mass517.21
IUPAC Name6-(3-carbamoyl-4-fluorophenyl)-N-[1-(3,5-dimethoxyphenyl)ethyl]-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide
SMILESCOc1cc(OC)cc(C(C)NC(=O)c2cc(Cn3ccnc3C)cc(-c3ccc(F)c(C(N)=O)c3)n2)c1
InChIInChI=1S/C28H28FN5O4/c1-16(20-11-21(37-3)14-22(12-20)38-4)32-28(36)26-10-18(15-34-8-7-31-17(34)2)9-25(33-26)19-5-6-24(29)23(13-19)27(30)35/h5-14,16H,15H2,1-4H3,(H2,30,35)(H,32,36)
InChIKeyQBLGEMQQNMLGSL-UHFFFAOYSA-N
XLogP4.05
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-carbamoyl-4-fluorophenyl)-N-[1-(3,5-dimethoxyphenyl)ethyl]-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide?
The IUPAC name of 6-(3-carbamoyl-4-fluorophenyl)-N-[1-(3,5-dimethoxyphenyl)ethyl]-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide (CID 146371011) is 6-(3-carbamoyl-4-fluorophenyl)-N-[1-(3,5-dimethoxyphenyl)ethyl]-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-(3-carbamoyl-4-fluorophenyl)-N-[1-(3,5-dimethoxyphenyl)ethyl]-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide?
The canonical SMILES for 6-(3-carbamoyl-4-fluorophenyl)-N-[1-(3,5-dimethoxyphenyl)ethyl]-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide is COc1cc(OC)cc(C(C)NC(=O)c2cc(Cn3ccnc3C)cc(-c3ccc(F)c(C(N)=O)c3)n2)c1.
What is the InChIKey of 6-(3-carbamoyl-4-fluorophenyl)-N-[1-(3,5-dimethoxyphenyl)ethyl]-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide?
The InChIKey is QBLGEMQQNMLGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O4/c1-16(20-11-21(37-3)14-22(12-20)38-4)32-28(36)26-10-18(15-34-8-7-31-17(34)2)9-25(33-26)19-5-6-24(29)23(13-19)27(30)35/h5-14,16H,15H2,1-4H3,(H2,30,35)(H,32,36).
What are the key properties of 6-(3-carbamoyl-4-fluorophenyl)-N-[1-(3,5-dimethoxyphenyl)ethyl]-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide?
6-(3-carbamoyl-4-fluorophenyl)-N-[1-(3,5-dimethoxyphenyl)ethyl]-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide has a molecular weight of 517.56 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-carbamoyl-4-fluorophenyl)-N-[1-(3,5-dimethoxyphenyl)ethyl]-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 146371011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).