(2R)-2-fluoro-N-[[2-[2-methoxy-6-[(2S)-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

C29H26F4N4O5S — CID 170388466

About (2R)-2-fluoro-N-[[2-[2-methoxy-6-[(2S)-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

(2R)-2-fluoro-N-[[2-[2-methoxy-6-[(2S)-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 (PubChem CID 170388466) has the molecular formula C29H26F4N4O5S and a molecular weight of 618.61 g/mol. Its IUPAC name is (2R)-2-fluoro-N-[[2-[2-methoxy-6-[(2S)-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.

Molecular Properties

• Compound Name: (2R)-2-fluoro-N-[[2-[2-methoxy-6-[(2S)-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
• PubChem CID: 170388466
• Molecular Formula: C29H26F4N4O5S
• Molecular Weight: 618.61 g/mol
• Exact Mass: 618.16
• IUPAC Name: (2R)-2-fluoro-N-[[2-[2-methoxy-6-[(2S)-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
• SMILES: COc1nc([C@](C)(F)C(F)F)ccc1-c1ccc2cnc(CNC(=O)c3ccc4c(c3)S(=O)(=O)[C@@H](F)CCOC4)cc2n1
• InChI: InChI=1S/C29H26F4N4O5S/c1-29(33,28(31)32)24-8-6-20(27(37-24)41-2)21-7-5-17-13-34-19(12-22(17)36-21)14-35-26(38)16-3-4-18-15-42-10-9-25(30)43(39,40)23(18)11-16/h3-8,11-13,25,28H,9-10,14-15H2,1-2H3,(H,35,38)/t25-,29+/m1/s1
• InChIKey: XCESPGXZTKIVJH-IRPSRAIASA-N
• XLogP: 5.07
• TPSA: 120.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.61
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-fluoro-N-[[2-[2-methoxy-6-[(2S)-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?

The IUPAC name of (2R)-2-fluoro-N-[[2-[2-methoxy-6-[(2S)-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 170388466) is (2R)-2-fluoro-N-[[2-[2-methoxy-6-[(2S)-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.

What is the SMILES notation for (2R)-2-fluoro-N-[[2-[2-methoxy-6-[(2S)-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?

The canonical SMILES for (2R)-2-fluoro-N-[[2-[2-methoxy-6-[(2S)-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 is COc1nc([C@](C)(F)C(F)F)ccc1-c1ccc2cnc(CNC(=O)c3ccc4c(c3)S(=O)(=O)[C@@H](F)CCOC4)cc2n1.

What is the InChIKey of (2R)-2-fluoro-N-[[2-[2-methoxy-6-[(2S)-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?

The InChIKey is XCESPGXZTKIVJH-IRPSRAIASA-N. The full InChI is InChI=1S/C29H26F4N4O5S/c1-29(33,28(31)32)24-8-6-20(27(37-24)41-2)21-7-5-17-13-34-19(12-22(17)36-21)14-35-26(38)16-3-4-18-15-42-10-9-25(30)43(39,40)23(18)11-16/h3-8,11-13,25,28H,9-10,14-15H2,1-2H3,(H,35,38)/t25-,29+/m1/s1.

What are the key properties of (2R)-2-fluoro-N-[[2-[2-methoxy-6-[(2S)-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?

(2R)-2-fluoro-N-[[2-[2-methoxy-6-[(2S)-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 has a molecular weight of 618.61 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-fluoro-N-[[2-[2-methoxy-6-[(2S)-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 is sourced from PubChem (CID 170388466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).