6-[5-(3-chloropyrazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-2-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-1-one

C21H15ClF5N5O3S — CID 157038122

IUPAC6-[5-(3-chloropyrazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-2-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-1-one
SMILESCCS(=O)(=O)c1cc(-n2ccc(Cl)n2)cnc1-c1cc2ccn(CC(F)(F)C(F)(F)F)c(=O)c2cn1
InChIInChI=1S/C21H15ClF5N5O3S/c1-2-36(34,35)16-8-13(32-6-4-17(22)30-32)9-29-18(16)15-7-12-3-5-31(19(33)14(12)10-28-15)11-20(23,24)21(25,26)27/h3-10H,2,11H2,1H3
InChIKeyBJOAQMFIMOSOOP-UHFFFAOYSA-N
MW547.89 g/mol
LogP4.29
Rot. Bonds6

About 6-[5-(3-chloropyrazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-2-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-1-one

6-[5-(3-chloropyrazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-2-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-1-one (PubChem CID 157038122) has the molecular formula C21H15ClF5N5O3S and a molecular weight of 547.89 g/mol. Its IUPAC name is 6-[5-(3-chloropyrazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-2-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name6-[5-(3-chloropyrazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-2-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-1-one
PubChem CID157038122
Molecular FormulaC21H15ClF5N5O3S
Molecular Weight547.89 g/mol
Exact Mass547.05
IUPAC Name6-[5-(3-chloropyrazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-2-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-1-one
SMILESCCS(=O)(=O)c1cc(-n2ccc(Cl)n2)cnc1-c1cc2ccn(CC(F)(F)C(F)(F)F)c(=O)c2cn1
InChIInChI=1S/C21H15ClF5N5O3S/c1-2-36(34,35)16-8-13(32-6-4-17(22)30-32)9-29-18(16)15-7-12-3-5-31(19(33)14(12)10-28-15)11-20(23,24)21(25,26)27/h3-10H,2,11H2,1H3
InChIKeyBJOAQMFIMOSOOP-UHFFFAOYSA-N
XLogP4.29
TPSA99.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.89
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine
CID 155102344
5-(3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine
CID 155102053
1-[5-ethylsulfanyl-6-[8-oxo-7-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-3-yl]-3-pyridinyl]cyclopropane-1-carbonitrile
CID 157038121
6-chloro-2-(2,2,2-trifluoroethyl)-2,7-naphthyridin-1-one
CID 157038129
6-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
CID 164588991
2-[5-ethylsulfonyl-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-1,7-naphthyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile
CID 156573245
2-[5-ethylsulfonyl-6-[3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile
CID 155690521
2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3,7-diiodoimidazo[1,2-a]pyridine
CID 134560523
3-ethylsulfonyl-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]quinoline
CID 169121824
5-ethylsulfonyl-N-methyl-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]pyridin-2-amine
CID 155102337
5-cyclopropyl-3-ethylsulfonyl-2-[5-methyl-1-(2,2,3,3,3-pentafluoropropyl)imidazol-4-yl]pyridine
CID 161370943
2-chloro-5-ethylsulfonyl-6-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-3-(trifluoromethyl)pyridine
CID 122467220

Frequently Asked Questions

What is the IUPAC name of 6-[5-(3-chloropyrazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-2-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-1-one?
The IUPAC name of 6-[5-(3-chloropyrazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-2-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-1-one (CID 157038122) is 6-[5-(3-chloropyrazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-2-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-1-one.
What is the SMILES notation for 6-[5-(3-chloropyrazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-2-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-1-one?
The canonical SMILES for 6-[5-(3-chloropyrazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-2-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-1-one is CCS(=O)(=O)c1cc(-n2ccc(Cl)n2)cnc1-c1cc2ccn(CC(F)(F)C(F)(F)F)c(=O)c2cn1.
What is the InChIKey of 6-[5-(3-chloropyrazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-2-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-1-one?
The InChIKey is BJOAQMFIMOSOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF5N5O3S/c1-2-36(34,35)16-8-13(32-6-4-17(22)30-32)9-29-18(16)15-7-12-3-5-31(19(33)14(12)10-28-15)11-20(23,24)21(25,26)27/h3-10H,2,11H2,1H3.
What are the key properties of 6-[5-(3-chloropyrazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-2-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-1-one?
6-[5-(3-chloropyrazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-2-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-1-one has a molecular weight of 547.89 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3-chloropyrazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-2-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-1-one is sourced from PubChem (CID 157038122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).