6-[5-(2,2-difluoropropoxy)-3-ethylsulfonyl-2-pyridinyl]-1-(1,2,2,3,3-pentafluoropropyl)-3,4-dihydro-1,7-naphthyridin-2-one

C21H20F7N3O4S — CID 175479403

IUPAC6-[5-(2,2-difluoropropoxy)-3-ethylsulfonyl-2-pyridinyl]-1-(1,2,2,3,3-pentafluoropropyl)-3,4-dihydro-1,7-naphthyridin-2-one
SMILESCCS(=O)(=O)c1cc(OCC(C)(F)F)cnc1-c1cc2c(cn1)N(C(F)C(F)(F)C(F)F)C(=O)CC2
InChIInChI=1S/C21H20F7N3O4S/c1-3-36(33,34)15-7-12(35-10-20(2,25)26)8-30-17(15)13-6-11-4-5-16(32)31(14(11)9-29-13)19(24)21(27,28)18(22)23/h6-9,18-19H,3-5,10H2,1-2H3
InChIKeyOLSVRKZYEZMBQR-UHFFFAOYSA-N
MW543.46 g/mol
LogP4.45
Rot. Bonds9

About 6-[5-(2,2-difluoropropoxy)-3-ethylsulfonyl-2-pyridinyl]-1-(1,2,2,3,3-pentafluoropropyl)-3,4-dihydro-1,7-naphthyridin-2-one

6-[5-(2,2-difluoropropoxy)-3-ethylsulfonyl-2-pyridinyl]-1-(1,2,2,3,3-pentafluoropropyl)-3,4-dihydro-1,7-naphthyridin-2-one (PubChem CID 175479403) has the molecular formula C21H20F7N3O4S and a molecular weight of 543.46 g/mol. Its IUPAC name is 6-[5-(2,2-difluoropropoxy)-3-ethylsulfonyl-2-pyridinyl]-1-(1,2,2,3,3-pentafluoropropyl)-3,4-dihydro-1,7-naphthyridin-2-one.

Molecular Properties

Compound Name6-[5-(2,2-difluoropropoxy)-3-ethylsulfonyl-2-pyridinyl]-1-(1,2,2,3,3-pentafluoropropyl)-3,4-dihydro-1,7-naphthyridin-2-one
PubChem CID175479403
Molecular FormulaC21H20F7N3O4S
Molecular Weight543.46 g/mol
Exact Mass543.11
IUPAC Name6-[5-(2,2-difluoropropoxy)-3-ethylsulfonyl-2-pyridinyl]-1-(1,2,2,3,3-pentafluoropropyl)-3,4-dihydro-1,7-naphthyridin-2-one
SMILESCCS(=O)(=O)c1cc(OCC(C)(F)F)cnc1-c1cc2c(cn1)N(C(F)C(F)(F)C(F)F)C(=O)CC2
InChIInChI=1S/C21H20F7N3O4S/c1-3-36(33,34)15-7-12(35-10-20(2,25)26)8-30-17(15)13-6-11-4-5-16(32)31(14(11)9-29-13)19(24)21(27,28)18(22)23/h6-9,18-19H,3-5,10H2,1-2H3
InChIKeyOLSVRKZYEZMBQR-UHFFFAOYSA-N
XLogP4.45
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.46
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(2,2-difluoropropoxy)-3-ethylsulfonyl-2-pyridinyl]-1-(1,2,2,3,3-pentafluoropropyl)-3,4-dihydro-1,7-naphthyridin-2-one?
The IUPAC name of 6-[5-(2,2-difluoropropoxy)-3-ethylsulfonyl-2-pyridinyl]-1-(1,2,2,3,3-pentafluoropropyl)-3,4-dihydro-1,7-naphthyridin-2-one (CID 175479403) is 6-[5-(2,2-difluoropropoxy)-3-ethylsulfonyl-2-pyridinyl]-1-(1,2,2,3,3-pentafluoropropyl)-3,4-dihydro-1,7-naphthyridin-2-one.
What is the SMILES notation for 6-[5-(2,2-difluoropropoxy)-3-ethylsulfonyl-2-pyridinyl]-1-(1,2,2,3,3-pentafluoropropyl)-3,4-dihydro-1,7-naphthyridin-2-one?
The canonical SMILES for 6-[5-(2,2-difluoropropoxy)-3-ethylsulfonyl-2-pyridinyl]-1-(1,2,2,3,3-pentafluoropropyl)-3,4-dihydro-1,7-naphthyridin-2-one is CCS(=O)(=O)c1cc(OCC(C)(F)F)cnc1-c1cc2c(cn1)N(C(F)C(F)(F)C(F)F)C(=O)CC2.
What is the InChIKey of 6-[5-(2,2-difluoropropoxy)-3-ethylsulfonyl-2-pyridinyl]-1-(1,2,2,3,3-pentafluoropropyl)-3,4-dihydro-1,7-naphthyridin-2-one?
The InChIKey is OLSVRKZYEZMBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F7N3O4S/c1-3-36(33,34)15-7-12(35-10-20(2,25)26)8-30-17(15)13-6-11-4-5-16(32)31(14(11)9-29-13)19(24)21(27,28)18(22)23/h6-9,18-19H,3-5,10H2,1-2H3.
What are the key properties of 6-[5-(2,2-difluoropropoxy)-3-ethylsulfonyl-2-pyridinyl]-1-(1,2,2,3,3-pentafluoropropyl)-3,4-dihydro-1,7-naphthyridin-2-one?
6-[5-(2,2-difluoropropoxy)-3-ethylsulfonyl-2-pyridinyl]-1-(1,2,2,3,3-pentafluoropropyl)-3,4-dihydro-1,7-naphthyridin-2-one has a molecular weight of 543.46 g/mol, XLogP of 4.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2,2-difluoropropoxy)-3-ethylsulfonyl-2-pyridinyl]-1-(1,2,2,3,3-pentafluoropropyl)-3,4-dihydro-1,7-naphthyridin-2-one is sourced from PubChem (CID 175479403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).