(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

C27H20ClF3N4O5S — CID 170582298

IUPAC(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
SMILESO=C(NCc1cc2nc(-c3ccc(O)c(C4CC4(F)F)n3)ccc2cn1)c1cc(Cl)c2c(c1)S(=O)(=O)[C@@H](F)COC2
InChIInChI=1S/C27H20ClF3N4O5S/c28-18-5-14(6-23-16(18)11-40-12-24(29)41(23,38)39)26(37)33-10-15-7-21-13(9-32-15)1-2-19(34-21)20-3-4-22(36)25(35-20)17-8-27(17,30)31/h1-7,9,17,24,36H,8,10-12H2,(H,33,37)/t17?,24-/m1/s1
InChIKeyVXTYKWGDJCXWBL-FZYLFJGDSA-N
MW604.99 g/mol
LogP4.70
Rot. Bonds5

About (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

(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 (PubChem CID 170582298) has the molecular formula C27H20ClF3N4O5S and a molecular weight of 604.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170582298
Molecular FormulaC27H20ClF3N4O5S
Molecular Weight604.99 g/mol
Exact Mass604.08
IUPAC Name(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
SMILESO=C(NCc1cc2nc(-c3ccc(O)c(C4CC4(F)F)n3)ccc2cn1)c1cc(Cl)c2c(c1)S(=O)(=O)[C@@H](F)COC2
InChIInChI=1S/C27H20ClF3N4O5S/c28-18-5-14(6-23-16(18)11-40-12-24(29)41(23,38)39)26(37)33-10-15-7-21-13(9-32-15)1-2-19(34-21)20-3-4-22(36)25(35-20)17-8-27(17,30)31/h1-7,9,17,24,36H,8,10-12H2,(H,33,37)/t17?,24-/m1/s1
InChIKeyVXTYKWGDJCXWBL-FZYLFJGDSA-N
XLogP4.70
TPSA131.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.99
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
6-chloro-N-[[2-(6-cyclopropylpyrazin-2-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544909
(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
(2R)-N-[[2-[7-[1-(difluoromethyl)cyclopropyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170388299
(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-(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
(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
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-(2,2-difluorocyclopropyl)-5-(1,1,2,2,2-pentahydroxyethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxamide
CID 170582338
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCc1cc2nc(-c3ccc(O)c(C4CC4(F)F)n3)ccc2cn1)c1cc(Cl)c2c(c1)S(=O)(=O)[C@@H](F)COC2.
What is the InChIKey of (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?
The InChIKey is VXTYKWGDJCXWBL-FZYLFJGDSA-N. The full InChI is InChI=1S/C27H20ClF3N4O5S/c28-18-5-14(6-23-16(18)11-40-12-24(29)41(23,38)39)26(37)33-10-15-7-21-13(9-32-15)1-2-19(34-21)20-3-4-22(36)25(35-20)17-8-27(17,30)31/h1-7,9,17,24,36H,8,10-12H2,(H,33,37)/t17?,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 604.99 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170582298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).