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

C27H28FN5O3 — CID 146371017

IUPACN-[1-(3,5-dimethoxyphenyl)ethyl]-6-(6-fluoro-2-methyl-3-pyridinyl)-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide
SMILESCOc1cc(OC)cc(C(C)NC(=O)c2cc(Cn3ccnc3C)cc(-c3ccc(F)nc3C)n2)c1
InChIInChI=1S/C27H28FN5O3/c1-16(20-12-21(35-4)14-22(13-20)36-5)31-27(34)25-11-19(15-33-9-8-29-18(33)3)10-24(32-25)23-6-7-26(28)30-17(23)2/h6-14,16H,15H2,1-5H3,(H,31,34)
InChIKeyYUGGAXKERFSEBA-UHFFFAOYSA-N
MW489.55 g/mol
LogP4.65
Rot. Bonds8

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

N-[1-(3,5-dimethoxyphenyl)ethyl]-6-(6-fluoro-2-methyl-3-pyridinyl)-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide (PubChem CID 146371017) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is N-[1-(3,5-dimethoxyphenyl)ethyl]-6-(6-fluoro-2-methyl-3-pyridinyl)-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3,5-dimethoxyphenyl)ethyl]-6-(6-fluoro-2-methyl-3-pyridinyl)-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide
PubChem CID146371017
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC NameN-[1-(3,5-dimethoxyphenyl)ethyl]-6-(6-fluoro-2-methyl-3-pyridinyl)-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide
SMILESCOc1cc(OC)cc(C(C)NC(=O)c2cc(Cn3ccnc3C)cc(-c3ccc(F)nc3C)n2)c1
InChIInChI=1S/C27H28FN5O3/c1-16(20-12-21(35-4)14-22(13-20)36-5)31-27(34)25-11-19(15-33-9-8-29-18(33)3)10-24(32-25)23-6-7-26(28)30-17(23)2/h6-14,16H,15H2,1-5H3,(H,31,34)
InChIKeyYUGGAXKERFSEBA-UHFFFAOYSA-N
XLogP4.65
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dimethoxyphenyl)ethyl]-6-(6-fluoro-2-methyl-3-pyridinyl)-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide?
The IUPAC name of N-[1-(3,5-dimethoxyphenyl)ethyl]-6-(6-fluoro-2-methyl-3-pyridinyl)-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide (CID 146371017) is N-[1-(3,5-dimethoxyphenyl)ethyl]-6-(6-fluoro-2-methyl-3-pyridinyl)-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-(3,5-dimethoxyphenyl)ethyl]-6-(6-fluoro-2-methyl-3-pyridinyl)-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[1-(3,5-dimethoxyphenyl)ethyl]-6-(6-fluoro-2-methyl-3-pyridinyl)-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide is COc1cc(OC)cc(C(C)NC(=O)c2cc(Cn3ccnc3C)cc(-c3ccc(F)nc3C)n2)c1.
What is the InChIKey of N-[1-(3,5-dimethoxyphenyl)ethyl]-6-(6-fluoro-2-methyl-3-pyridinyl)-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide?
The InChIKey is YUGGAXKERFSEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-16(20-12-21(35-4)14-22(13-20)36-5)31-27(34)25-11-19(15-33-9-8-29-18(33)3)10-24(32-25)23-6-7-26(28)30-17(23)2/h6-14,16H,15H2,1-5H3,(H,31,34).
What are the key properties of N-[1-(3,5-dimethoxyphenyl)ethyl]-6-(6-fluoro-2-methyl-3-pyridinyl)-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide?
N-[1-(3,5-dimethoxyphenyl)ethyl]-6-(6-fluoro-2-methyl-3-pyridinyl)-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide has a molecular weight of 489.55 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-dimethoxyphenyl)ethyl]-6-(6-fluoro-2-methyl-3-pyridinyl)-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 146371017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).