(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-1,5λ6-benzoxathiepine-7-carboxamide

C27H22ClF3N4O5S — CID 170334048

IUPAC(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-1,5λ6-benzoxathiepine-7-carboxamide
SMILESCCOc1nc(C(F)F)ccc1-c1ccc2cnc(CNC(=O)c3cc(Cl)c4c(c3)S(=O)(=O)[C@@H](F)CCO4)cc2n1
InChIInChI=1S/C27H22ClF3N4O5S/c1-2-39-27-17(4-6-20(35-27)25(30)31)19-5-3-14-12-32-16(11-21(14)34-19)13-33-26(36)15-9-18(28)24-22(10-15)41(37,38)23(29)7-8-40-24/h3-6,9-12,23,25H,2,7-8,13H2,1H3,(H,33,36)/t23-/m1/s1
InChIKeyAYQIANKFFNKVAM-HSZRJFAPSA-N
MW607.01 g/mol
LogP5.46
Rot. Bonds7

About (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-1,5λ6-benzoxathiepine-7-carboxamide

(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-1,5λ6-benzoxathiepine-7-carboxamide (PubChem CID 170334048) has the molecular formula C27H22ClF3N4O5S and a molecular weight of 607.01 g/mol. Its IUPAC name is (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-1,5λ6-benzoxathiepine-7-carboxamide.

Molecular Properties

Compound Name(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-1,5λ6-benzoxathiepine-7-carboxamide
PubChem CID170334048
Molecular FormulaC27H22ClF3N4O5S
Molecular Weight607.01 g/mol
Exact Mass606.10
IUPAC Name(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-1,5λ6-benzoxathiepine-7-carboxamide
SMILESCCOc1nc(C(F)F)ccc1-c1ccc2cnc(CNC(=O)c3cc(Cl)c4c(c3)S(=O)(=O)[C@@H](F)CCO4)cc2n1
InChIInChI=1S/C27H22ClF3N4O5S/c1-2-39-27-17(4-6-20(35-27)25(30)31)19-5-3-14-12-32-16(11-21(14)34-19)13-33-26(36)15-9-18(28)24-22(10-15)41(37,38)23(29)7-8-40-24/h3-6,9-12,23,25H,2,7-8,13H2,1H3,(H,33,36)/t23-/m1/s1
InChIKeyAYQIANKFFNKVAM-HSZRJFAPSA-N
XLogP5.46
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.01
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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-1,5λ6-benzoxathiepine-7-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

(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
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
(4R)-9-chloro-N-[[2-[7-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170334346
9-chloro-N-[[2-[7-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170334349
(4R)-9-chloro-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170337759
9-chloro-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170337763
4,9-difluoro-N-[(2-iodo-1,6-naphthyridin-7-yl)methyl]-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170387618
(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-4,1lambda6-benzoxathiepine-8-carboxamide
CID 170388349
(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-4,1lambda6-benzoxathiepine-8-carboxamide
CID 170388533
(4R)-N-[[2-[6-cyclopropyl-5-(difluoromethyl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170388555
(2R)-N-[[2-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1lambda6-benzoxathiepine-8-carboxamide
CID 170388627
(2R)-N-[[2-[6-(1,1-difluoroethyl)-2-methoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1lambda6-benzoxathiepine-8-carboxamide
CID 170388630

Frequently Asked Questions

What is the IUPAC name of (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-1,5λ6-benzoxathiepine-7-carboxamide?
The IUPAC name of (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-1,5λ6-benzoxathiepine-7-carboxamide (CID 170334048) is (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-1,5λ6-benzoxathiepine-7-carboxamide.
What is the SMILES notation for (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-1,5λ6-benzoxathiepine-7-carboxamide?
The canonical SMILES for (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-1,5λ6-benzoxathiepine-7-carboxamide is CCOc1nc(C(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-N-[[2-[6-(difluoromethyl)-2-ethoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?
The InChIKey is AYQIANKFFNKVAM-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H22ClF3N4O5S/c1-2-39-27-17(4-6-20(35-27)25(30)31)19-5-3-14-12-32-16(11-21(14)34-19)13-33-26(36)15-9-18(28)24-22(10-15)41(37,38)23(29)7-8-40-24/h3-6,9-12,23,25H,2,7-8,13H2,1H3,(H,33,36)/t23-/m1/s1.
What are the key properties of (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-1,5λ6-benzoxathiepine-7-carboxamide?
(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-1,5λ6-benzoxathiepine-7-carboxamide has a molecular weight of 607.01 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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-1,5λ6-benzoxathiepine-7-carboxamide is sourced from PubChem (CID 170334048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).