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

C27H22F4N4O5S — CID 170388349

IUPAC(2R)-N-[[2-[6-(difluoromethyl)-2-ethoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESCCOc1nc(C(F)F)ccc1-c1ccc2cnc(CNC(=O)c3cc(F)c4c(c3)S(=O)(=O)[C@@H](F)COC4)cc2n1
InChIInChI=1S/C27H22F4N4O5S/c1-2-40-27-17(4-6-21(35-27)25(30)31)20-5-3-14-10-32-16(9-22(14)34-20)11-33-26(36)15-7-19(28)18-12-39-13-24(29)41(37,38)23(18)8-15/h3-10,24-25H,2,11-13H2,1H3,(H,33,36)/t24-/m1/s1
InChIKeyJESIAIFGWNWDIJ-XMMPIXPASA-N
MW590.56 g/mol
LogP4.70
Rot. Bonds7

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

(2R)-N-[[2-[6-(difluoromethyl)-2-ethoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170388349) has the molecular formula C27H22F4N4O5S and a molecular weight of 590.56 g/mol. Its IUPAC name is (2R)-N-[[2-[6-(difluoromethyl)-2-ethoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[2-[6-(difluoromethyl)-2-ethoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
PubChem CID170388349
Molecular FormulaC27H22F4N4O5S
Molecular Weight590.56 g/mol
Exact Mass590.12
IUPAC Name(2R)-N-[[2-[6-(difluoromethyl)-2-ethoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESCCOc1nc(C(F)F)ccc1-c1ccc2cnc(CNC(=O)c3cc(F)c4c(c3)S(=O)(=O)[C@@H](F)COC4)cc2n1
InChIInChI=1S/C27H22F4N4O5S/c1-2-40-27-17(4-6-21(35-27)25(30)31)20-5-3-14-10-32-16(9-22(14)34-20)11-33-26(36)15-7-19(28)18-12-39-13-24(29)41(37,38)23(18)8-15/h3-10,24-25H,2,11-13H2,1H3,(H,33,36)/t24-/m1/s1
InChIKeyJESIAIFGWNWDIJ-XMMPIXPASA-N
XLogP4.70
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.56
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[(1R)-1-(5-ethylsulfonylpyridin-2-yl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 146208783
N-[(1S)-1-(5-ethylsulfonylpyridin-2-yl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 146208785
N-[1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 153327515
6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide
CID 156736206
6-(2-ethoxy-3-pyridinyl)-3-[(2R,4S)-2-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide
CID 156736246
N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide;N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 160859191
N-[[2-(6-fluoro-2-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1lambda6-benzoxathiepine-8-carboxamide
CID 163300899
(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-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170333888
(4R)-9-chloro-N-[[2-[6-(difluoromethyl)-2-ethoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170334048
9-chloro-N-[[2-[6-(difluoromethyl)-2-ethoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170334052
(2R)-N-[[4-[2-[6-(difluoromethoxy)-2-pyridinyl]ethynyl]-2-pyridinyl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1lambda6-benzoxathiepine-8-carboxamide
CID 170337712
(2R)-N-[[2-[3-(difluoromethoxy)phenyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1lambda6-benzoxathiepine-8-carboxamide
CID 170337713

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[2-[6-(difluoromethyl)-2-ethoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The IUPAC name of (2R)-N-[[2-[6-(difluoromethyl)-2-ethoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170388349) is (2R)-N-[[2-[6-(difluoromethyl)-2-ethoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.
What is the SMILES notation for (2R)-N-[[2-[6-(difluoromethyl)-2-ethoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The canonical SMILES for (2R)-N-[[2-[6-(difluoromethyl)-2-ethoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is CCOc1nc(C(F)F)ccc1-c1ccc2cnc(CNC(=O)c3cc(F)c4c(c3)S(=O)(=O)[C@@H](F)COC4)cc2n1.
What is the InChIKey of (2R)-N-[[2-[6-(difluoromethyl)-2-ethoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The InChIKey is JESIAIFGWNWDIJ-XMMPIXPASA-N. The full InChI is InChI=1S/C27H22F4N4O5S/c1-2-40-27-17(4-6-21(35-27)25(30)31)20-5-3-14-10-32-16(9-22(14)34-20)11-33-26(36)15-7-19(28)18-12-39-13-24(29)41(37,38)23(18)8-15/h3-10,24-25H,2,11-13H2,1H3,(H,33,36)/t24-/m1/s1.
What are the key properties of (2R)-N-[[2-[6-(difluoromethyl)-2-ethoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
(2R)-N-[[2-[6-(difluoromethyl)-2-ethoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 590.56 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[2-[6-(difluoromethyl)-2-ethoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 170388349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).