(4R)-9-chloro-4-fluoro-N-[[2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide

C26H19ClF4N4O5S — CID 170390461

IUPAC(4R)-9-chloro-4-fluoro-N-[[2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
SMILESCOc1nc(C(F)(F)F)ccc1-c1ccc2cnc(CNC(=O)c3cc(Cl)c4c(c3)S(=O)(=O)[C@@H](F)CCO4)cc2n1
InChIInChI=1S/C26H19ClF4N4O5S/c1-39-25-16(3-5-21(35-25)26(29,30)31)18-4-2-13-11-32-15(10-19(13)34-18)12-33-24(36)14-8-17(27)23-20(9-14)41(37,38)22(28)6-7-40-23/h2-5,8-11,22H,6-7,12H2,1H3,(H,33,36)/t22-/m1/s1
InChIKeyRGFXZJDIFZGLQH-JOCHJYFZSA-N
MW610.97 g/mol
LogP5.15
Rot. Bonds5

About (4R)-9-chloro-4-fluoro-N-[[2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide

(4R)-9-chloro-4-fluoro-N-[[2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide (PubChem CID 170390461) has the molecular formula C26H19ClF4N4O5S and a molecular weight of 610.97 g/mol. Its IUPAC name is (4R)-9-chloro-4-fluoro-N-[[2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide.

Molecular Properties

Compound Name(4R)-9-chloro-4-fluoro-N-[[2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
PubChem CID170390461
Molecular FormulaC26H19ClF4N4O5S
Molecular Weight610.97 g/mol
Exact Mass610.07
IUPAC Name(4R)-9-chloro-4-fluoro-N-[[2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
SMILESCOc1nc(C(F)(F)F)ccc1-c1ccc2cnc(CNC(=O)c3cc(Cl)c4c(c3)S(=O)(=O)[C@@H](F)CCO4)cc2n1
InChIInChI=1S/C26H19ClF4N4O5S/c1-39-25-16(3-5-21(35-25)26(29,30)31)18-4-2-13-11-32-15(10-19(13)34-18)12-33-24(36)14-8-17(27)23-20(9-14)41(37,38)22(28)6-7-40-23/h2-5,8-11,22H,6-7,12H2,1H3,(H,33,36)/t22-/m1/s1
InChIKeyRGFXZJDIFZGLQH-JOCHJYFZSA-N
XLogP5.15
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.97
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4R)-9-chloro-4-fluoro-N-[[2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(4R)-N-[[2-(6-ethyl-2-methoxy-3-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170582277
(2R)-2,7-difluoro-N-[[2-[2-methoxy-6-(1,1,2-trifluoropropan-2-yl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-2,3,4,6-tetrahydro-5,1λ6-benzoxathiocine-9-carboxamide
CID 170390535
(4R)-N-[[2-[2-(cyclopropylmethoxy)-6-(difluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170333888
(4R)-9-chloro-N-[[2-(5-ethoxy-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl)-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170582335
(4R)-9-chloro-2,2,3,3-tetradeuterio-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-4H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170521169
(2R)-6-chloro-N-[[2-[2-(difluoromethyl)-4-ethoxypyrimidin-5-yl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170391708
(2R)-2,6-difluoro-N-[[2-(4-fluoro-2-methoxyphenyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170582288
6-chloro-N-[[2-[6-(1,1-difluoroethyl)-2-(1,1,2,2,2-pentahydroxyethoxy)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide
CID 170582222
(5S)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,10-difluoro-6,6-dioxo-2,3,4,5-tetrahydro-1,6λ6-benzoxathiocine-8-carboxamide
CID 170388033
(4R)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-9-ethynyl-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170390302
CID 170582211
CID 170582211
N-[[2-(4-chloro-2-methoxyphenyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544774

Frequently Asked Questions

What is the IUPAC name of (4R)-9-chloro-4-fluoro-N-[[2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?
The IUPAC name of (4R)-9-chloro-4-fluoro-N-[[2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide (CID 170390461) is (4R)-9-chloro-4-fluoro-N-[[2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide.
What is the SMILES notation for (4R)-9-chloro-4-fluoro-N-[[2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?
The canonical SMILES for (4R)-9-chloro-4-fluoro-N-[[2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide is COc1nc(C(F)(F)F)ccc1-c1ccc2cnc(CNC(=O)c3cc(Cl)c4c(c3)S(=O)(=O)[C@@H](F)CCO4)cc2n1.
What is the InChIKey of (4R)-9-chloro-4-fluoro-N-[[2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?
The InChIKey is RGFXZJDIFZGLQH-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H19ClF4N4O5S/c1-39-25-16(3-5-21(35-25)26(29,30)31)18-4-2-13-11-32-15(10-19(13)34-18)12-33-24(36)14-8-17(27)23-20(9-14)41(37,38)22(28)6-7-40-23/h2-5,8-11,22H,6-7,12H2,1H3,(H,33,36)/t22-/m1/s1.
What are the key properties of (4R)-9-chloro-4-fluoro-N-[[2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?
(4R)-9-chloro-4-fluoro-N-[[2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide has a molecular weight of 610.97 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-9-chloro-4-fluoro-N-[[2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide is sourced from PubChem (CID 170390461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).