(2S)-2-amino-1-[2-[6-(2-ethyl-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(2-fluorophenyl)propan-1-one

C30H29FN6O2 — CID 164905191

About (2S)-2-amino-1-[2-[6-(2-ethyl-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(2-fluorophenyl)propan-1-one

(2S)-2-amino-1-[2-[6-(2-ethyl-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(2-fluorophenyl)propan-1-one (PubChem CID 164905191) has the molecular formula C30H29FN6O2 and a molecular weight of 524.60 g/mol. Its IUPAC name is (2S)-2-amino-1-[2-[6-(2-ethyl-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(2-fluorophenyl)propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-amino-1-[2-[6-(2-ethyl-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(2-fluorophenyl)propan-1-one
• PubChem CID: 164905191
• Molecular Formula: C30H29FN6O2
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.23
• IUPAC Name: (2S)-2-amino-1-[2-[6-(2-ethyl-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(2-fluorophenyl)propan-1-one
• SMILES: CCc1cc(O)ccc1-c1ccc2c(-c3nc4c([nH]3)CN(C(=O)[C@@H](N)Cc3ccccc3F)CC4)n[nH]c2c1
• InChI: InChI=1S/C30H29FN6O2/c1-2-17-13-20(38)8-10-21(17)18-7-9-22-26(15-18)35-36-28(22)29-33-25-11-12-37(16-27(25)34-29)30(39)24(32)14-19-5-3-4-6-23(19)31/h3-10,13,15,24,38H,2,11-12,14,16,32H2,1H3,(H,33,34)(H,35,36)/t24-/m0/s1
• InChIKey: BSLPEDIWCQDPFS-DEOSSOPVSA-N
• XLogP: 4.48
• TPSA: 123.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[2-[6-(2-ethyl-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(2-fluorophenyl)propan-1-one?

The IUPAC name of (2S)-2-amino-1-[2-[6-(2-ethyl-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(2-fluorophenyl)propan-1-one (CID 164905191) is (2S)-2-amino-1-[2-[6-(2-ethyl-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(2-fluorophenyl)propan-1-one.

What is the SMILES notation for (2S)-2-amino-1-[2-[6-(2-ethyl-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(2-fluorophenyl)propan-1-one?

The canonical SMILES for (2S)-2-amino-1-[2-[6-(2-ethyl-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(2-fluorophenyl)propan-1-one is CCc1cc(O)ccc1-c1ccc2c(-c3nc4c([nH]3)CN(C(=O)[C@@H](N)Cc3ccccc3F)CC4)n[nH]c2c1.

What is the InChIKey of (2S)-2-amino-1-[2-[6-(2-ethyl-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(2-fluorophenyl)propan-1-one?

The InChIKey is BSLPEDIWCQDPFS-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H29FN6O2/c1-2-17-13-20(38)8-10-21(17)18-7-9-22-26(15-18)35-36-28(22)29-33-25-11-12-37(16-27(25)34-29)30(39)24(32)14-19-5-3-4-6-23(19)31/h3-10,13,15,24,38H,2,11-12,14,16,32H2,1H3,(H,33,34)(H,35,36)/t24-/m0/s1.

What are the key properties of (2S)-2-amino-1-[2-[6-(2-ethyl-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(2-fluorophenyl)propan-1-one?

(2S)-2-amino-1-[2-[6-(2-ethyl-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(2-fluorophenyl)propan-1-one has a molecular weight of 524.60 g/mol, XLogP of 4.48, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-1-[2-[6-(2-ethyl-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(2-fluorophenyl)propan-1-one is sourced from PubChem (CID 164905191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).