6-(2,6-difluorophenyl)-5-fluoro-N-[4-(4-hydroxybutoxy)-3-pyridinyl]pyridine-2-carboxamide

C21H18F3N3O3 — CID 118413553

IUPAC6-(2,6-difluorophenyl)-5-fluoro-N-[4-(4-hydroxybutoxy)-3-pyridinyl]pyridine-2-carboxamide
SMILESO=C(Nc1cnccc1OCCCCO)c1ccc(F)c(-c2c(F)cccc2F)n1
InChIInChI=1S/C21H18F3N3O3/c22-13-4-3-5-14(23)19(13)20-15(24)6-7-16(26-20)21(29)27-17-12-25-9-8-18(17)30-11-2-1-10-28/h3-9,12,28H,1-2,10-11H2,(H,27,29)
InChIKeyBCLYMVPOBBAPJN-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.96
Rot. Bonds8

About 6-(2,6-difluorophenyl)-5-fluoro-N-[4-(4-hydroxybutoxy)-3-pyridinyl]pyridine-2-carboxamide

6-(2,6-difluorophenyl)-5-fluoro-N-[4-(4-hydroxybutoxy)-3-pyridinyl]pyridine-2-carboxamide (PubChem CID 118413553) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is 6-(2,6-difluorophenyl)-5-fluoro-N-[4-(4-hydroxybutoxy)-3-pyridinyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(2,6-difluorophenyl)-5-fluoro-N-[4-(4-hydroxybutoxy)-3-pyridinyl]pyridine-2-carboxamide
PubChem CID118413553
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name6-(2,6-difluorophenyl)-5-fluoro-N-[4-(4-hydroxybutoxy)-3-pyridinyl]pyridine-2-carboxamide
SMILESO=C(Nc1cnccc1OCCCCO)c1ccc(F)c(-c2c(F)cccc2F)n1
InChIInChI=1S/C21H18F3N3O3/c22-13-4-3-5-14(23)19(13)20-15(24)6-7-16(26-20)21(29)27-17-12-25-9-8-18(17)30-11-2-1-10-28/h3-9,12,28H,1-2,10-11H2,(H,27,29)
InChIKeyBCLYMVPOBBAPJN-UHFFFAOYSA-N
XLogP3.96
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(2,6-difluorophenyl)-N-[4-(3,4-dihydroxybutoxy)-3-pyridinyl]-5-fluoropyridine-2-carboxamide;6-(2,6-difluorophenyl)-N-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 160527441
6-(2,6-difluorophenyl)-5-fluoro-N-[4-[4-(methylamino)butoxy]pyrimidin-5-yl]pyridine-2-carboxamide
CID 118416958
6-(2,6-difluorophenyl)-N-[4-[3-(dimethylamino)propoxy]pyrimidin-5-yl]-5-fluoropyridine-2-carboxamide
CID 118416976
6-(2,6-difluorophenyl)-N-[4-(oxan-4-ylmethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 126712802
N-[4-[(3R,5S)-3,5-diaminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 46179581
6-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 59226554
6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(1S,3S,4S)-4-hydroxy-3-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide
CID 70909330
6-(2,6-difluorophenyl)-5-fluoro-N-[4-[2-(trifluoromethyl)-3,4-dihydropyran-2-yl]-3-pyridinyl]pyridine-2-carboxamide
CID 123679610
N-[4-[(1R,3R,4S,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 143951540
N-[4-[(1S,3S,4R,5R)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 46179668
3-[(1S,2S,4S,6R)-2-amino-4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanoic acid
CID 72550943
6-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 70656288

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluorophenyl)-5-fluoro-N-[4-(4-hydroxybutoxy)-3-pyridinyl]pyridine-2-carboxamide?
The IUPAC name of 6-(2,6-difluorophenyl)-5-fluoro-N-[4-(4-hydroxybutoxy)-3-pyridinyl]pyridine-2-carboxamide (CID 118413553) is 6-(2,6-difluorophenyl)-5-fluoro-N-[4-(4-hydroxybutoxy)-3-pyridinyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-(2,6-difluorophenyl)-5-fluoro-N-[4-(4-hydroxybutoxy)-3-pyridinyl]pyridine-2-carboxamide?
The canonical SMILES for 6-(2,6-difluorophenyl)-5-fluoro-N-[4-(4-hydroxybutoxy)-3-pyridinyl]pyridine-2-carboxamide is O=C(Nc1cnccc1OCCCCO)c1ccc(F)c(-c2c(F)cccc2F)n1.
What is the InChIKey of 6-(2,6-difluorophenyl)-5-fluoro-N-[4-(4-hydroxybutoxy)-3-pyridinyl]pyridine-2-carboxamide?
The InChIKey is BCLYMVPOBBAPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c22-13-4-3-5-14(23)19(13)20-15(24)6-7-16(26-20)21(29)27-17-12-25-9-8-18(17)30-11-2-1-10-28/h3-9,12,28H,1-2,10-11H2,(H,27,29).
What are the key properties of 6-(2,6-difluorophenyl)-5-fluoro-N-[4-(4-hydroxybutoxy)-3-pyridinyl]pyridine-2-carboxamide?
6-(2,6-difluorophenyl)-5-fluoro-N-[4-(4-hydroxybutoxy)-3-pyridinyl]pyridine-2-carboxamide has a molecular weight of 417.39 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluorophenyl)-5-fluoro-N-[4-(4-hydroxybutoxy)-3-pyridinyl]pyridine-2-carboxamide is sourced from PubChem (CID 118413553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).