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

C28H24F2N4O4S — CID 170544582

IUPAC(2S)-N-[[2-[6-[(1S)-2,2-difluorocyclopropyl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESC[C@H]1COCc2ccc(C(=O)NCc3cc4nc(-c5cccc([C@@H]6CC6(F)F)n5)ccc4cn3)cc2S1(=O)=O
InChIInChI=1S/C28H24F2N4O4S/c1-16-14-38-15-19-6-5-17(9-26(19)39(16,36)37)27(35)32-13-20-10-25-18(12-31-20)7-8-24(34-25)23-4-2-3-22(33-23)21-11-28(21,29)30/h2-10,12,16,21H,11,13-15H2,1H3,(H,32,35)/t16-,21-/m0/s1
InChIKeyNNKCJXWRFZPCAP-KKSFZXQISA-N
MW550.59 g/mol
LogP4.44
Rot. Bonds5

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

(2S)-N-[[2-[6-[(1S)-2,2-difluorocyclopropyl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170544582) has the molecular formula C28H24F2N4O4S and a molecular weight of 550.59 g/mol. Its IUPAC name is (2S)-N-[[2-[6-[(1S)-2,2-difluorocyclopropyl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2-[6-[(1S)-2,2-difluorocyclopropyl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
PubChem CID170544582
Molecular FormulaC28H24F2N4O4S
Molecular Weight550.59 g/mol
Exact Mass550.15
IUPAC Name(2S)-N-[[2-[6-[(1S)-2,2-difluorocyclopropyl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESC[C@H]1COCc2ccc(C(=O)NCc3cc4nc(-c5cccc([C@@H]6CC6(F)F)n5)ccc4cn3)cc2S1(=O)=O
InChIInChI=1S/C28H24F2N4O4S/c1-16-14-38-15-19-6-5-17(9-26(19)39(16,36)37)27(35)32-13-20-10-25-18(12-31-20)7-8-24(34-25)23-4-2-3-22(33-23)21-11-28(21,29)30/h2-10,12,16,21H,11,13-15H2,1H3,(H,32,35)/t16-,21-/m0/s1
InChIKeyNNKCJXWRFZPCAP-KKSFZXQISA-N
XLogP4.44
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.59
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2R)-N-[[2-[6-(azetidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170545008
(2S)-N-[[2-(6-cyclopropyl-2-pyridinyl)pyrido[3,4-b]pyrazin-7-yl]methyl]-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544880
(2S)-N-[[2-(6-cyclopropyl-2-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-6-fluoro-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170545170
N-[[2-[6-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544579
N-[[2-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544710
N-[[2-[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170545210
N-[[2-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544691
N-[[2-[6-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170545068
N-[[2-[6-[methyl-[(1R)-1-(oxetan-3-yl)ethyl]amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544849
N-[[2-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544825
(2R)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepine-8-carboxamide
CID 170337793
(2R)-6-chloro-N-[[2-[6-(2,2-difluorocyclopropyl)-5-hydroxy-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170582298

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-[6-[(1S)-2,2-difluorocyclopropyl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The IUPAC name of (2S)-N-[[2-[6-[(1S)-2,2-difluorocyclopropyl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170544582) is (2S)-N-[[2-[6-[(1S)-2,2-difluorocyclopropyl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.
What is the SMILES notation for (2S)-N-[[2-[6-[(1S)-2,2-difluorocyclopropyl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The canonical SMILES for (2S)-N-[[2-[6-[(1S)-2,2-difluorocyclopropyl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is C[C@H]1COCc2ccc(C(=O)NCc3cc4nc(-c5cccc([C@@H]6CC6(F)F)n5)ccc4cn3)cc2S1(=O)=O.
What is the InChIKey of (2S)-N-[[2-[6-[(1S)-2,2-difluorocyclopropyl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The InChIKey is NNKCJXWRFZPCAP-KKSFZXQISA-N. The full InChI is InChI=1S/C28H24F2N4O4S/c1-16-14-38-15-19-6-5-17(9-26(19)39(16,36)37)27(35)32-13-20-10-25-18(12-31-20)7-8-24(34-25)23-4-2-3-22(33-23)21-11-28(21,29)30/h2-10,12,16,21H,11,13-15H2,1H3,(H,32,35)/t16-,21-/m0/s1.
What are the key properties of (2S)-N-[[2-[6-[(1S)-2,2-difluorocyclopropyl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
(2S)-N-[[2-[6-[(1S)-2,2-difluorocyclopropyl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 550.59 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-[6-[(1S)-2,2-difluorocyclopropyl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 170544582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).