(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-1,5λ6-benzoxathiepine-7-carboxamide

C28H22F4N4O4S — CID 170388555

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

(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-1,5λ6-benzoxathiepine-7-carboxamide (PubChem CID 170388555) has the molecular formula C28H22F4N4O4S and a molecular weight of 586.57 g/mol. Its IUPAC name is (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-1,5λ6-benzoxathiepine-7-carboxamide.

Molecular Properties

• Compound Name: (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-1,5λ6-benzoxathiepine-7-carboxamide
• PubChem CID: 170388555
• Molecular Formula: C28H22F4N4O4S
• Molecular Weight: 586.57 g/mol
• Exact Mass: 586.13
• IUPAC Name: (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-1,5λ6-benzoxathiepine-7-carboxamide
• SMILES: O=C(NCc1cc2nc(-c3ccc(C(F)F)c(C4CC4)n3)ccc2cn1)c1cc(F)c2c(c1)S(=O)(=O)[C@@H](F)CCO2
• InChI: InChI=1S/C28H22F4N4O4S/c29-19-9-16(10-23-26(19)40-8-7-24(30)41(23,38)39)28(37)34-13-17-11-22-15(12-33-17)3-5-20(35-22)21-6-4-18(27(31)32)25(36-21)14-1-2-14/h3-6,9-12,14,24,27H,1-2,7-8,13H2,(H,34,37)/t24-/m1/s1
• InChIKey: RBTZWWDIZFOLFL-XMMPIXPASA-N
• XLogP: 5.43
• TPSA: 111.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.57
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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-1,5λ6-benzoxathiepine-7-carboxamide?

The IUPAC name of (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-1,5λ6-benzoxathiepine-7-carboxamide (CID 170388555) is (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-1,5λ6-benzoxathiepine-7-carboxamide.

What is the SMILES notation for (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-1,5λ6-benzoxathiepine-7-carboxamide?

The canonical SMILES for (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-1,5λ6-benzoxathiepine-7-carboxamide is O=C(NCc1cc2nc(-c3ccc(C(F)F)c(C4CC4)n3)ccc2cn1)c1cc(F)c2c(c1)S(=O)(=O)[C@@H](F)CCO2.

What is the InChIKey of (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-1,5λ6-benzoxathiepine-7-carboxamide?

The InChIKey is RBTZWWDIZFOLFL-XMMPIXPASA-N. The full InChI is InChI=1S/C28H22F4N4O4S/c29-19-9-16(10-23-26(19)40-8-7-24(30)41(23,38)39)28(37)34-13-17-11-22-15(12-33-17)3-5-20(35-22)21-6-4-18(27(31)32)25(36-21)14-1-2-14/h3-6,9-12,14,24,27H,1-2,7-8,13H2,(H,34,37)/t24-/m1/s1.

What are the key properties of (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-1,5λ6-benzoxathiepine-7-carboxamide?

(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-1,5λ6-benzoxathiepine-7-carboxamide has a molecular weight of 586.57 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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-1,5λ6-benzoxathiepine-7-carboxamide is sourced from PubChem (CID 170388555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).