(2R)-6-(difluoromethyl)-N-[[2-(3-ethoxy-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

C25H21F4N5O5S — CID 170391666

IUPAC(2R)-6-(difluoromethyl)-N-[[2-(3-ethoxy-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESCCOc1nn(-c2ccc3cnc(CNC(=O)c4cc(C(F)F)c5c(c4)S(=O)(=O)[C@@H](F)COC5)cc3n2)cc1F
InChIInChI=1S/C25H21F4N5O5S/c1-2-39-25-18(26)10-34(33-25)22-4-3-13-8-30-15(7-19(13)32-22)9-31-24(35)14-5-16(23(28)29)17-11-38-12-21(27)40(36,37)20(17)6-14/h3-8,10,21,23H,2,9,11-12H2,1H3,(H,31,35)/t21-/m1/s1
InChIKeyGBJHTNFCJYZESN-OAQYLSRUSA-N
MW579.53 g/mol
LogP3.82
Rot. Bonds7

About (2R)-6-(difluoromethyl)-N-[[2-(3-ethoxy-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

(2R)-6-(difluoromethyl)-N-[[2-(3-ethoxy-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170391666) has the molecular formula C25H21F4N5O5S and a molecular weight of 579.53 g/mol. Its IUPAC name is (2R)-6-(difluoromethyl)-N-[[2-(3-ethoxy-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

Molecular Properties

Compound Name(2R)-6-(difluoromethyl)-N-[[2-(3-ethoxy-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
PubChem CID170391666
Molecular FormulaC25H21F4N5O5S
Molecular Weight579.53 g/mol
Exact Mass579.12
IUPAC Name(2R)-6-(difluoromethyl)-N-[[2-(3-ethoxy-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESCCOc1nn(-c2ccc3cnc(CNC(=O)c4cc(C(F)F)c5c(c4)S(=O)(=O)[C@@H](F)COC5)cc3n2)cc1F
InChIInChI=1S/C25H21F4N5O5S/c1-2-39-25-18(26)10-34(33-25)22-4-3-13-8-30-15(7-19(13)32-22)9-31-24(35)14-5-16(23(28)29)17-11-38-12-21(27)40(36,37)20(17)6-14/h3-8,10,21,23H,2,9,11-12H2,1H3,(H,31,35)/t21-/m1/s1
InChIKeyGBJHTNFCJYZESN-OAQYLSRUSA-N
XLogP3.82
TPSA125.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.53
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2R)-6-(difluoromethyl)-N-[[2-(3-ethoxy-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-(difluoromethyl)-N-[[2-(3-ethoxy-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The IUPAC name of (2R)-6-(difluoromethyl)-N-[[2-(3-ethoxy-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170391666) is (2R)-6-(difluoromethyl)-N-[[2-(3-ethoxy-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.
What is the SMILES notation for (2R)-6-(difluoromethyl)-N-[[2-(3-ethoxy-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The canonical SMILES for (2R)-6-(difluoromethyl)-N-[[2-(3-ethoxy-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is CCOc1nn(-c2ccc3cnc(CNC(=O)c4cc(C(F)F)c5c(c4)S(=O)(=O)[C@@H](F)COC5)cc3n2)cc1F.
What is the InChIKey of (2R)-6-(difluoromethyl)-N-[[2-(3-ethoxy-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The InChIKey is GBJHTNFCJYZESN-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H21F4N5O5S/c1-2-39-25-18(26)10-34(33-25)22-4-3-13-8-30-15(7-19(13)32-22)9-31-24(35)14-5-16(23(28)29)17-11-38-12-21(27)40(36,37)20(17)6-14/h3-8,10,21,23H,2,9,11-12H2,1H3,(H,31,35)/t21-/m1/s1.
What are the key properties of (2R)-6-(difluoromethyl)-N-[[2-(3-ethoxy-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
(2R)-6-(difluoromethyl)-N-[[2-(3-ethoxy-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 579.53 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-(difluoromethyl)-N-[[2-(3-ethoxy-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 170391666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).