6-(2,6-difluorophenyl)-N-[4-(5-ethyl-4-hydroxy-7-oxo-3,4,4a,5,6,8,9,9a-octahydro-2H-cyclohepta[b]pyran-2-yl)-3-pyridinyl]-5-fluoropyridine-2-carboxamide

C29H28F3N3O4 — CID 123245002

IUPAC6-(2,6-difluorophenyl)-N-[4-(5-ethyl-4-hydroxy-7-oxo-3,4,4a,5,6,8,9,9a-octahydro-2H-cyclohepta[b]pyran-2-yl)-3-pyridinyl]-5-fluoropyridine-2-carboxamide
SMILESCCC1CC(=O)CCC2OC(c3ccncc3NC(=O)c3ccc(F)c(-c4c(F)cccc4F)n3)CC(O)C12
InChIInChI=1S/C29H28F3N3O4/c1-2-15-12-16(36)6-9-24-26(15)23(37)13-25(39-24)17-10-11-33-14-22(17)35-29(38)21-8-7-20(32)28(34-21)27-18(30)4-3-5-19(27)31/h3-5,7-8,10-11,14-15,23-26,37H,2,6,9,12-13H2,1H3,(H,35,38)
InChIKeyOYXUHHMCHFBNOX-UHFFFAOYSA-N
MW539.55 g/mol
LogP5.40
Rot. Bonds5

About 6-(2,6-difluorophenyl)-N-[4-(5-ethyl-4-hydroxy-7-oxo-3,4,4a,5,6,8,9,9a-octahydro-2H-cyclohepta[b]pyran-2-yl)-3-pyridinyl]-5-fluoropyridine-2-carboxamide

6-(2,6-difluorophenyl)-N-[4-(5-ethyl-4-hydroxy-7-oxo-3,4,4a,5,6,8,9,9a-octahydro-2H-cyclohepta[b]pyran-2-yl)-3-pyridinyl]-5-fluoropyridine-2-carboxamide (PubChem CID 123245002) has the molecular formula C29H28F3N3O4 and a molecular weight of 539.55 g/mol. Its IUPAC name is 6-(2,6-difluorophenyl)-N-[4-(5-ethyl-4-hydroxy-7-oxo-3,4,4a,5,6,8,9,9a-octahydro-2H-cyclohepta[b]pyran-2-yl)-3-pyridinyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound Name6-(2,6-difluorophenyl)-N-[4-(5-ethyl-4-hydroxy-7-oxo-3,4,4a,5,6,8,9,9a-octahydro-2H-cyclohepta[b]pyran-2-yl)-3-pyridinyl]-5-fluoropyridine-2-carboxamide
PubChem CID123245002
Molecular FormulaC29H28F3N3O4
Molecular Weight539.55 g/mol
Exact Mass539.20
IUPAC Name6-(2,6-difluorophenyl)-N-[4-(5-ethyl-4-hydroxy-7-oxo-3,4,4a,5,6,8,9,9a-octahydro-2H-cyclohepta[b]pyran-2-yl)-3-pyridinyl]-5-fluoropyridine-2-carboxamide
SMILESCCC1CC(=O)CCC2OC(c3ccncc3NC(=O)c3ccc(F)c(-c4c(F)cccc4F)n3)CC(O)C12
InChIInChI=1S/C29H28F3N3O4/c1-2-15-12-16(36)6-9-24-26(15)23(37)13-25(39-24)17-10-11-33-14-22(17)35-29(38)21-8-7-20(32)28(34-21)27-18(30)4-3-5-19(27)31/h3-5,7-8,10-11,14-15,23-26,37H,2,6,9,12-13H2,1H3,(H,35,38)
InChIKeyOYXUHHMCHFBNOX-UHFFFAOYSA-N
XLogP5.40
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.55
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(2,6-difluorophenyl)-N-[4-(5-ethyl-4-hydroxy-7-oxo-3,4,4a,5,6,8,9,9a-octahydro-2H-cyclohepta[b]pyran-2-yl)-3-pyridinyl]-5-fluoropyridine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

6-(2,6-difluorophenyl)-N-[4-(6-ethyl-4,5-dihydroxyoxan-2-yl)-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 77241059
N-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 56600948
N-[4-(6-carbamoyl-4,5-dihydroxyoxan-2-yl)-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 77241038
N-[4-(5-ethyl-4-hydroxy-6-methyloxan-2-yl)-3-pyridinyl]-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxamide
CID 123260090
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)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 59226554
N-[4-[(1S,3S,4R,5R)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 46179668
5-cyano-N-[4-[6-(cyanomethyl)-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
CID 77158772
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-(4-ethyl-3-hydroxy-5-methyl-4-phosphanylcyclohexyl)-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 123589289
N-[4-[(1R,3R,4S,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 143951540
3-amino-6-(2,6-difluorophenyl)-N-[4-[(2S,4S,5R,6S)-6-ethyl-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 67208312

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluorophenyl)-N-[4-(5-ethyl-4-hydroxy-7-oxo-3,4,4a,5,6,8,9,9a-octahydro-2H-cyclohepta[b]pyran-2-yl)-3-pyridinyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of 6-(2,6-difluorophenyl)-N-[4-(5-ethyl-4-hydroxy-7-oxo-3,4,4a,5,6,8,9,9a-octahydro-2H-cyclohepta[b]pyran-2-yl)-3-pyridinyl]-5-fluoropyridine-2-carboxamide (CID 123245002) is 6-(2,6-difluorophenyl)-N-[4-(5-ethyl-4-hydroxy-7-oxo-3,4,4a,5,6,8,9,9a-octahydro-2H-cyclohepta[b]pyran-2-yl)-3-pyridinyl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for 6-(2,6-difluorophenyl)-N-[4-(5-ethyl-4-hydroxy-7-oxo-3,4,4a,5,6,8,9,9a-octahydro-2H-cyclohepta[b]pyran-2-yl)-3-pyridinyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for 6-(2,6-difluorophenyl)-N-[4-(5-ethyl-4-hydroxy-7-oxo-3,4,4a,5,6,8,9,9a-octahydro-2H-cyclohepta[b]pyran-2-yl)-3-pyridinyl]-5-fluoropyridine-2-carboxamide is CCC1CC(=O)CCC2OC(c3ccncc3NC(=O)c3ccc(F)c(-c4c(F)cccc4F)n3)CC(O)C12.
What is the InChIKey of 6-(2,6-difluorophenyl)-N-[4-(5-ethyl-4-hydroxy-7-oxo-3,4,4a,5,6,8,9,9a-octahydro-2H-cyclohepta[b]pyran-2-yl)-3-pyridinyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is OYXUHHMCHFBNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O4/c1-2-15-12-16(36)6-9-24-26(15)23(37)13-25(39-24)17-10-11-33-14-22(17)35-29(38)21-8-7-20(32)28(34-21)27-18(30)4-3-5-19(27)31/h3-5,7-8,10-11,14-15,23-26,37H,2,6,9,12-13H2,1H3,(H,35,38).
What are the key properties of 6-(2,6-difluorophenyl)-N-[4-(5-ethyl-4-hydroxy-7-oxo-3,4,4a,5,6,8,9,9a-octahydro-2H-cyclohepta[b]pyran-2-yl)-3-pyridinyl]-5-fluoropyridine-2-carboxamide?
6-(2,6-difluorophenyl)-N-[4-(5-ethyl-4-hydroxy-7-oxo-3,4,4a,5,6,8,9,9a-octahydro-2H-cyclohepta[b]pyran-2-yl)-3-pyridinyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 539.55 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluorophenyl)-N-[4-(5-ethyl-4-hydroxy-7-oxo-3,4,4a,5,6,8,9,9a-octahydro-2H-cyclohepta[b]pyran-2-yl)-3-pyridinyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 123245002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).