(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

C29H25F5N4O5S — CID 170390535

About (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

(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 (PubChem CID 170390535) has the molecular formula C29H25F5N4O5S and a molecular weight of 636.60 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 170390535
• Molecular Formula: C29H25F5N4O5S
• Molecular Weight: 636.60 g/mol
• Exact Mass: 636.15
• IUPAC Name: (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
• SMILES: COc1nc(C(C)(F)C(F)F)ccc1-c1ccc2cnc(CNC(=O)c3cc(F)c4c(c3)S(=O)(=O)[C@@H](F)CCOC4)cc2n1
• InChI: InChI=1S/C29H25F5N4O5S/c1-29(34,28(32)33)24-6-4-18(27(38-24)42-2)21-5-3-15-12-35-17(11-22(15)37-21)13-36-26(39)16-9-20(30)19-14-43-8-7-25(31)44(40,41)23(19)10-16/h3-6,9-12,25,28H,7-8,13-14H2,1-2H3,(H,36,39)/t25-,29?/m1/s1
• InChIKey: OUAXUFCUDOMALN-MIJJZIGMSA-N
• XLogP: 5.21
• TPSA: 120.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.60
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1nc(C(C)(F)C(F)F)ccc1-c1ccc2cnc(CNC(=O)c3cc(F)c4c(c3)S(=O)(=O)[C@@H](F)CCOC4)cc2n1.

What is the InChIKey of (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?

The InChIKey is OUAXUFCUDOMALN-MIJJZIGMSA-N. The full InChI is InChI=1S/C29H25F5N4O5S/c1-29(34,28(32)33)24-6-4-18(27(38-24)42-2)21-5-3-15-12-35-17(11-22(15)37-21)13-36-26(39)16-9-20(30)19-14-43-8-7-25(31)44(40,41)23(19)10-16/h3-6,9-12,25,28H,7-8,13-14H2,1-2H3,(H,36,39)/t25-,29?/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 636.60 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 170390535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).