5-[4-methyl-2-(pyrrolidin-3-ylmethyl)indazol-5-yl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine

C28H28N6O2S — CID 172600813

About 5-[4-methyl-2-(pyrrolidin-3-ylmethyl)indazol-5-yl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine

5-[4-methyl-2-(pyrrolidin-3-ylmethyl)indazol-5-yl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine (PubChem CID 172600813) has the molecular formula C28H28N6O2S and a molecular weight of 512.64 g/mol. Its IUPAC name is 5-[4-methyl-2-(pyrrolidin-3-ylmethyl)indazol-5-yl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine.

Molecular Properties

• Compound Name: 5-[4-methyl-2-(pyrrolidin-3-ylmethyl)indazol-5-yl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
• PubChem CID: 172600813
• Molecular Formula: C28H28N6O2S
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.20
• IUPAC Name: 5-[4-methyl-2-(pyrrolidin-3-ylmethyl)indazol-5-yl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
• SMILES: Cc1c(-c2nccc3cnc(Nc4ccc(S(C)(=O)=O)cc4)cc23)ccc2nn(CC3CCNC3)cc12
• InChI: InChI=1S/C28H28N6O2S/c1-18-23(7-8-26-25(18)17-34(33-26)16-19-9-11-29-14-19)28-24-13-27(31-15-20(24)10-12-30-28)32-21-3-5-22(6-4-21)37(2,35)36/h3-8,10,12-13,15,17,19,29H,9,11,14,16H2,1-2H3,(H,31,32)
• InChIKey: UXLIMIAHAQTNFW-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-methyl-2-(pyrrolidin-3-ylmethyl)indazol-5-yl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine?

The IUPAC name of 5-[4-methyl-2-(pyrrolidin-3-ylmethyl)indazol-5-yl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine (CID 172600813) is 5-[4-methyl-2-(pyrrolidin-3-ylmethyl)indazol-5-yl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine.

What is the SMILES notation for 5-[4-methyl-2-(pyrrolidin-3-ylmethyl)indazol-5-yl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine?

The canonical SMILES for 5-[4-methyl-2-(pyrrolidin-3-ylmethyl)indazol-5-yl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine is Cc1c(-c2nccc3cnc(Nc4ccc(S(C)(=O)=O)cc4)cc23)ccc2nn(CC3CCNC3)cc12.

What is the InChIKey of 5-[4-methyl-2-(pyrrolidin-3-ylmethyl)indazol-5-yl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine?

The InChIKey is UXLIMIAHAQTNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2S/c1-18-23(7-8-26-25(18)17-34(33-26)16-19-9-11-29-14-19)28-24-13-27(31-15-20(24)10-12-30-28)32-21-3-5-22(6-4-21)37(2,35)36/h3-8,10,12-13,15,17,19,29H,9,11,14,16H2,1-2H3,(H,31,32).

What are the key properties of 5-[4-methyl-2-(pyrrolidin-3-ylmethyl)indazol-5-yl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine?

5-[4-methyl-2-(pyrrolidin-3-ylmethyl)indazol-5-yl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine has a molecular weight of 512.64 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-methyl-2-(pyrrolidin-3-ylmethyl)indazol-5-yl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine is sourced from PubChem (CID 172600813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).