tert-butyl (3S)-3-[[4-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate

C32H31FN6O2 — CID 146619102

About tert-butyl (3S)-3-[[4-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[4-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 146619102) has the molecular formula C32H31FN6O2 and a molecular weight of 550.64 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 146619102
• Molecular Formula: C32H31FN6O2
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.25
• IUPAC Name: tert-butyl (3S)-3-[[4-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate
• SMILES: Cn1ncc2cc(-c3ncc4c(ccn4C[C@@H]4CCN(C(=O)OC(C)(C)C)C4)c3-c3ccc(C#N)c(F)c3)ccc21
• InChI: InChI=1S/C32H31FN6O2/c1-32(2,3)41-31(40)39-11-9-20(19-39)18-38-12-10-25-28(38)17-35-30(22-7-8-27-24(13-22)16-36-37(27)4)29(25)21-5-6-23(15-34)26(33)14-21/h5-8,10,12-14,16-17,20H,9,11,18-19H2,1-4H3/t20-/m0/s1
• InChIKey: KYWDCTIZFFXJLU-FQEVSTJZSA-N
• XLogP: 6.52
• TPSA: 88.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[4-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate (CID 146619102) is tert-butyl (3S)-3-[[4-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[4-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[4-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate is Cn1ncc2cc(-c3ncc4c(ccn4C[C@@H]4CCN(C(=O)OC(C)(C)C)C4)c3-c3ccc(C#N)c(F)c3)ccc21.

What is the InChIKey of tert-butyl (3S)-3-[[4-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate?

The InChIKey is KYWDCTIZFFXJLU-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H31FN6O2/c1-32(2,3)41-31(40)39-11-9-20(19-39)18-38-12-10-25-28(38)17-35-30(22-7-8-27-24(13-22)16-36-37(27)4)29(25)21-5-6-23(15-34)26(33)14-21/h5-8,10,12-14,16-17,20H,9,11,18-19H2,1-4H3/t20-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[4-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[[4-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 550.64 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146619102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).