1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-N-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide

C40H44FN9O5 — CID 163505840

About 1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-N-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide

1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-N-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide (PubChem CID 163505840) has the molecular formula C40H44FN9O5 and a molecular weight of 749.85 g/mol. Its IUPAC name is 1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-N-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-N-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide
• PubChem CID: 163505840
• Molecular Formula: C40H44FN9O5
• Molecular Weight: 749.85 g/mol
• Exact Mass: 749.34
• IUPAC Name: 1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-N-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide
• SMILES: COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(F)c1CN1CCC(N(C)C(=O)C2CCN(c3ccc4c(N5CCC(=O)NC5=O)n[nH]c4c3)CC2)CC1
• InChI: InChI=1S/C40H44FN9O5/c1-46-22-31(28-6-12-42-21-30(28)39(46)53)25-18-33(41)32(35(19-25)55-3)23-48-13-9-26(10-14-48)47(2)38(52)24-7-15-49(16-8-24)27-4-5-29-34(20-27)44-45-37(29)50-17-11-36(51)43-40(50)54/h4-6,12,18-22,24,26H,7-11,13-17,23H2,1-3H3,(H,44,45)(H,43,51,54)
• InChIKey: CYMKBFVJZGYKEY-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 149.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	749.85
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-N-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide?

The IUPAC name of 1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-N-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide (CID 163505840) is 1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-N-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-N-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide?

The canonical SMILES for 1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-N-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(F)c1CN1CCC(N(C)C(=O)C2CCN(c3ccc4c(N5CCC(=O)NC5=O)n[nH]c4c3)CC2)CC1.

What is the InChIKey of 1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-N-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide?

The InChIKey is CYMKBFVJZGYKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44FN9O5/c1-46-22-31(28-6-12-42-21-30(28)39(46)53)25-18-33(41)32(35(19-25)55-3)23-48-13-9-26(10-14-48)47(2)38(52)24-7-15-49(16-8-24)27-4-5-29-34(20-27)44-45-37(29)50-17-11-36(51)43-40(50)54/h4-6,12,18-22,24,26H,7-11,13-17,23H2,1-3H3,(H,44,45)(H,43,51,54).

What are the key properties of 1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-N-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide?

1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-N-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide has a molecular weight of 749.85 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-N-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 163505840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).