2-[5-chloro-4-(3,3-difluorocyclopentyl)-2-methylphenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;ethane

C23H24ClF2N3O2 — CID 169256508

IUPAC2-[5-chloro-4-(3,3-difluorocyclopentyl)-2-methylphenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;ethane
SMILESCC.Cc1cc(C2CCC(F)(F)C2)c(Cl)cc1-c1cc(=O)c2c(C(N)=O)nccc2[nH]1
InChIInChI=1S/C21H18ClF2N3O2.C2H6/c1-10-6-13(11-2-4-21(23,24)9-11)14(22)7-12(10)16-8-17(28)18-15(27-16)3-5-26-19(18)20(25)29;1-2/h3,5-8,11H,2,4,9H2,1H3,(H2,25,29)(H,27,28);1-2H3
InChIKeyOECXDTXSRRXIGB-UHFFFAOYSA-N
MW447.91 g/mol
LogP5.58
Rot. Bonds3

About 2-[5-chloro-4-(3,3-difluorocyclopentyl)-2-methylphenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;ethane

2-[5-chloro-4-(3,3-difluorocyclopentyl)-2-methylphenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;ethane (PubChem CID 169256508) has the molecular formula C23H24ClF2N3O2 and a molecular weight of 447.91 g/mol. Its IUPAC name is 2-[5-chloro-4-(3,3-difluorocyclopentyl)-2-methylphenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;ethane.

Molecular Properties

Compound Name2-[5-chloro-4-(3,3-difluorocyclopentyl)-2-methylphenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;ethane
PubChem CID169256508
Molecular FormulaC23H24ClF2N3O2
Molecular Weight447.91 g/mol
Exact Mass447.15
IUPAC Name2-[5-chloro-4-(3,3-difluorocyclopentyl)-2-methylphenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;ethane
SMILESCC.Cc1cc(C2CCC(F)(F)C2)c(Cl)cc1-c1cc(=O)c2c(C(N)=O)nccc2[nH]1
InChIInChI=1S/C21H18ClF2N3O2.C2H6/c1-10-6-13(11-2-4-21(23,24)9-11)14(22)7-12(10)16-8-17(28)18-15(27-16)3-5-26-19(18)20(25)29;1-2/h3,5-8,11H,2,4,9H2,1H3,(H2,25,29)(H,27,28);1-2H3
InChIKeyOECXDTXSRRXIGB-UHFFFAOYSA-N
XLogP5.58
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.91
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-(3,3-difluorocyclobutyl)-2-(4,4-difluorocyclohexyl)-3-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 169249780
2-[6-(1-bicyclo[2.2.1]heptanyl)-5-chloro-2-methyl-3-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 169257011
2-(5-ethyl-2,4-dimethylphenyl)-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 169256277
2-(4-tert-butyl-5-chloro-2-methylphenyl)-4-oxo-1H-1,6-naphthyridine-5-carboxamide;propan-1-ol
CID 176997515
2-[2-cyclohexyl-4-(3,3-difluorocyclobutyl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;fluoroform
CID 169249343
2-[5-chloro-3-deuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-methylphenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 169256205
2-[5-chloro-2-methyl-6-(4-methyl-2-bicyclo[2.1.1]hexanyl)-3-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 169256506
2-[2-methyl-4-propan-2-yl-5-(trifluoromethyl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 169256303
2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 169256572
1-chloro-2,3-difluorobenzene;2-[(1S)-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 177193228
2-[(1S)-3,3-dimethylcyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 177192684
2-[2-[(3,3-difluorocyclobutyl)methyl]-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021263

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-4-(3,3-difluorocyclopentyl)-2-methylphenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;ethane?
The IUPAC name of 2-[5-chloro-4-(3,3-difluorocyclopentyl)-2-methylphenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;ethane (CID 169256508) is 2-[5-chloro-4-(3,3-difluorocyclopentyl)-2-methylphenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;ethane.
What is the SMILES notation for 2-[5-chloro-4-(3,3-difluorocyclopentyl)-2-methylphenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;ethane?
The canonical SMILES for 2-[5-chloro-4-(3,3-difluorocyclopentyl)-2-methylphenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;ethane is CC.Cc1cc(C2CCC(F)(F)C2)c(Cl)cc1-c1cc(=O)c2c(C(N)=O)nccc2[nH]1.
What is the InChIKey of 2-[5-chloro-4-(3,3-difluorocyclopentyl)-2-methylphenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;ethane?
The InChIKey is OECXDTXSRRXIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N3O2.C2H6/c1-10-6-13(11-2-4-21(23,24)9-11)14(22)7-12(10)16-8-17(28)18-15(27-16)3-5-26-19(18)20(25)29;1-2/h3,5-8,11H,2,4,9H2,1H3,(H2,25,29)(H,27,28);1-2H3.
What are the key properties of 2-[5-chloro-4-(3,3-difluorocyclopentyl)-2-methylphenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;ethane?
2-[5-chloro-4-(3,3-difluorocyclopentyl)-2-methylphenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;ethane has a molecular weight of 447.91 g/mol, XLogP of 5.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-4-(3,3-difluorocyclopentyl)-2-methylphenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;ethane is sourced from PubChem (CID 169256508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).