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

C26H20F4N4O5S — CID 170388533

IUPAC(2R)-N-[[2-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESCOc1nc(C(F)F)ccc1-c1ccc2cnc(CNC(=O)c3cc(F)c4c(c3)S(=O)(=O)[C@@H](F)COC4)cc2n1
InChIInChI=1S/C26H20F4N4O5S/c1-38-26-16(3-5-20(34-26)24(29)30)19-4-2-13-9-31-15(8-21(13)33-19)10-32-25(35)14-6-18(27)17-11-39-12-23(28)40(36,37)22(17)7-14/h2-9,23-24H,10-12H2,1H3,(H,32,35)/t23-/m1/s1
InChIKeyYVXKORVIMXWXHB-HSZRJFAPSA-N
MW576.53 g/mol
LogP4.31
Rot. Bonds6

About (2R)-N-[[2-[6-(difluoromethyl)-2-methoxy-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-methoxy-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 170388533) has the molecular formula C26H20F4N4O5S and a molecular weight of 576.53 g/mol. Its IUPAC name is (2R)-N-[[2-[6-(difluoromethyl)-2-methoxy-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-methoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
PubChem CID170388533
Molecular FormulaC26H20F4N4O5S
Molecular Weight576.53 g/mol
Exact Mass576.11
IUPAC Name(2R)-N-[[2-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESCOc1nc(C(F)F)ccc1-c1ccc2cnc(CNC(=O)c3cc(F)c4c(c3)S(=O)(=O)[C@@H](F)COC4)cc2n1
InChIInChI=1S/C26H20F4N4O5S/c1-38-26-16(3-5-20(34-26)24(29)30)19-4-2-13-9-31-15(8-21(13)33-19)10-32-25(35)14-6-18(27)17-11-39-12-23(28)40(36,37)22(17)7-14/h2-9,23-24H,10-12H2,1H3,(H,32,35)/t23-/m1/s1
InChIKeyYVXKORVIMXWXHB-HSZRJFAPSA-N
XLogP4.31
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.53
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R)-N-[[2-[6-(difluoromethyl)-2-methoxy-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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Launch Full Analysis

Related Compounds

[2-Methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone
CID 59634824
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
[4-[(5-Fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)-3-(trifluoromethoxy)phenyl]methanone
CID 147250969
N-[1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 153327515
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
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 170337721

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[2-[6-(difluoromethyl)-2-methoxy-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-methoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170388533) is (2R)-N-[[2-[6-(difluoromethyl)-2-methoxy-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-methoxy-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-methoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is COc1nc(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-methoxy-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 YVXKORVIMXWXHB-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H20F4N4O5S/c1-38-26-16(3-5-20(34-26)24(29)30)19-4-2-13-9-31-15(8-21(13)33-19)10-32-25(35)14-6-18(27)17-11-39-12-23(28)40(36,37)22(17)7-14/h2-9,23-24H,10-12H2,1H3,(H,32,35)/t23-/m1/s1.
What are the key properties of (2R)-N-[[2-[6-(difluoromethyl)-2-methoxy-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-methoxy-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 576.53 g/mol, XLogP of 4.31, 6 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-methoxy-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 170388533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).