2-[(2S)-2-amino-3-(1H-indol-3-yl)propyl]-6-(5-fluoro-2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)pyridin-3-amine

C31H29FN6O — CID 90696056

About 2-[(2S)-2-amino-3-(1H-indol-3-yl)propyl]-6-(5-fluoro-2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)pyridin-3-amine

2-[(2S)-2-amino-3-(1H-indol-3-yl)propyl]-6-(5-fluoro-2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)pyridin-3-amine (PubChem CID 90696056) has the molecular formula C31H29FN6O and a molecular weight of 520.61 g/mol. Its IUPAC name is 2-[(2S)-2-amino-3-(1H-indol-3-yl)propyl]-6-(5-fluoro-2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)pyridin-3-amine.

Molecular Properties

• Compound Name: 2-[(2S)-2-amino-3-(1H-indol-3-yl)propyl]-6-(5-fluoro-2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)pyridin-3-amine
• PubChem CID: 90696056
• Molecular Formula: C31H29FN6O
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.24
• IUPAC Name: 2-[(2S)-2-amino-3-(1H-indol-3-yl)propyl]-6-(5-fluoro-2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)pyridin-3-amine
• SMILES: COc1ccc(F)cc1-c1nc(C[C@@H](N)Cc2c[nH]c3ccccc23)c(N)cc1-c1ccc2n[nH]c(C)c2c1
• InChI: InChI=1S/C31H29FN6O/c1-17-23-12-18(7-9-28(23)38-37-17)24-15-26(34)29(36-31(24)25-13-20(32)8-10-30(25)39-2)14-21(33)11-19-16-35-27-6-4-3-5-22(19)27/h3-10,12-13,15-16,21,35H,11,14,33-34H2,1-2H3,(H,37,38)/t21-/m0/s1
• InChIKey: NJDVMCBJGNORLA-NRFANRHFSA-N
• XLogP: 5.92
• TPSA: 118.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-3-(1H-indol-3-yl)propyl]-6-(5-fluoro-2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)pyridin-3-amine?

The IUPAC name of 2-[(2S)-2-amino-3-(1H-indol-3-yl)propyl]-6-(5-fluoro-2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)pyridin-3-amine (CID 90696056) is 2-[(2S)-2-amino-3-(1H-indol-3-yl)propyl]-6-(5-fluoro-2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)pyridin-3-amine.

What is the SMILES notation for 2-[(2S)-2-amino-3-(1H-indol-3-yl)propyl]-6-(5-fluoro-2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)pyridin-3-amine?

The canonical SMILES for 2-[(2S)-2-amino-3-(1H-indol-3-yl)propyl]-6-(5-fluoro-2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)pyridin-3-amine is COc1ccc(F)cc1-c1nc(C[C@@H](N)Cc2c[nH]c3ccccc23)c(N)cc1-c1ccc2n[nH]c(C)c2c1.

What is the InChIKey of 2-[(2S)-2-amino-3-(1H-indol-3-yl)propyl]-6-(5-fluoro-2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)pyridin-3-amine?

The InChIKey is NJDVMCBJGNORLA-NRFANRHFSA-N. The full InChI is InChI=1S/C31H29FN6O/c1-17-23-12-18(7-9-28(23)38-37-17)24-15-26(34)29(36-31(24)25-13-20(32)8-10-30(25)39-2)14-21(33)11-19-16-35-27-6-4-3-5-22(19)27/h3-10,12-13,15-16,21,35H,11,14,33-34H2,1-2H3,(H,37,38)/t21-/m0/s1.

What are the key properties of 2-[(2S)-2-amino-3-(1H-indol-3-yl)propyl]-6-(5-fluoro-2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)pyridin-3-amine?

2-[(2S)-2-amino-3-(1H-indol-3-yl)propyl]-6-(5-fluoro-2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)pyridin-3-amine has a molecular weight of 520.61 g/mol, XLogP of 5.92, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-amino-3-(1H-indol-3-yl)propyl]-6-(5-fluoro-2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)pyridin-3-amine is sourced from PubChem (CID 90696056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).