(4R)-4-cyano-N-[[2-[3-(difluoromethoxy)-1-(oxetan-3-yl)pyrazol-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide

C28H24F2N6O4 — CID 168723467

About (4R)-4-cyano-N-[[2-[3-(difluoromethoxy)-1-(oxetan-3-yl)pyrazol-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide

(4R)-4-cyano-N-[[2-[3-(difluoromethoxy)-1-(oxetan-3-yl)pyrazol-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide (PubChem CID 168723467) has the molecular formula C28H24F2N6O4 and a molecular weight of 546.53 g/mol. Its IUPAC name is (4R)-4-cyano-N-[[2-[3-(difluoromethoxy)-1-(oxetan-3-yl)pyrazol-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-cyano-N-[[2-[3-(difluoromethoxy)-1-(oxetan-3-yl)pyrazol-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
• PubChem CID: 168723467
• Molecular Formula: C28H24F2N6O4
• Molecular Weight: 546.53 g/mol
• Exact Mass: 546.18
• IUPAC Name: (4R)-4-cyano-N-[[2-[3-(difluoromethoxy)-1-(oxetan-3-yl)pyrazol-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
• SMILES: C[C@@]1(C#N)COCc2ccc(C(=O)NCc3cc4nc(-c5cn(C6COC6)nc5OC(F)F)ccc4cn3)cc21
• InChI: InChI=1S/C28H24F2N6O4/c1-28(14-31)15-39-11-18-3-2-16(6-22(18)28)25(37)33-9-19-7-24-17(8-32-19)4-5-23(34-24)21-10-36(20-12-38-13-20)35-26(21)40-27(29)30/h2-8,10,20,27H,9,11-13,15H2,1H3,(H,33,37)/t28-/m1/s1
• InChIKey: UMAIILPCRCSEEV-MUUNZHRXSA-N
• XLogP: 3.91
• TPSA: 124.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.53
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4R)-4-cyano-N-[[2-[3-(difluoromethoxy)-1-(oxetan-3-yl)pyrazol-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide?

The IUPAC name of (4R)-4-cyano-N-[[2-[3-(difluoromethoxy)-1-(oxetan-3-yl)pyrazol-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide (CID 168723467) is (4R)-4-cyano-N-[[2-[3-(difluoromethoxy)-1-(oxetan-3-yl)pyrazol-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide.

What is the SMILES notation for (4R)-4-cyano-N-[[2-[3-(difluoromethoxy)-1-(oxetan-3-yl)pyrazol-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide?

The canonical SMILES for (4R)-4-cyano-N-[[2-[3-(difluoromethoxy)-1-(oxetan-3-yl)pyrazol-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide is C[C@@]1(C#N)COCc2ccc(C(=O)NCc3cc4nc(-c5cn(C6COC6)nc5OC(F)F)ccc4cn3)cc21.

What is the InChIKey of (4R)-4-cyano-N-[[2-[3-(difluoromethoxy)-1-(oxetan-3-yl)pyrazol-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide?

The InChIKey is UMAIILPCRCSEEV-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H24F2N6O4/c1-28(14-31)15-39-11-18-3-2-16(6-22(18)28)25(37)33-9-19-7-24-17(8-32-19)4-5-23(34-24)21-10-36(20-12-38-13-20)35-26(21)40-27(29)30/h2-8,10,20,27H,9,11-13,15H2,1H3,(H,33,37)/t28-/m1/s1.

What are the key properties of (4R)-4-cyano-N-[[2-[3-(difluoromethoxy)-1-(oxetan-3-yl)pyrazol-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide?

(4R)-4-cyano-N-[[2-[3-(difluoromethoxy)-1-(oxetan-3-yl)pyrazol-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide has a molecular weight of 546.53 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-cyano-N-[[2-[3-(difluoromethoxy)-1-(oxetan-3-yl)pyrazol-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 168723467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).