tert-butyl pyrrolidine-1-carboxylate;2-fluoro-4-[1-methyl-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

C32H33FN6O2 — CID 142474858

About tert-butyl pyrrolidine-1-carboxylate;2-fluoro-4-[1-methyl-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

tert-butyl pyrrolidine-1-carboxylate;2-fluoro-4-[1-methyl-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 142474858) has the molecular formula C32H33FN6O2 and a molecular weight of 552.65 g/mol. Its IUPAC name is tert-butyl pyrrolidine-1-carboxylate;2-fluoro-4-[1-methyl-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: tert-butyl pyrrolidine-1-carboxylate;2-fluoro-4-[1-methyl-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
• PubChem CID: 142474858
• Molecular Formula: C32H33FN6O2
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.26
• IUPAC Name: tert-butyl pyrrolidine-1-carboxylate;2-fluoro-4-[1-methyl-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
• SMILES: CC(C)(C)OC(=O)N1CCCC1.Cn1ccc2c(-c3ccc(C#N)c(F)c3)c(-c3ccc4c(cnn4C)c3)ncc21
• InChI: InChI=1S/C23H16FN5.C9H17NO2/c1-28-8-7-18-21(28)13-26-23(15-5-6-20-17(9-15)12-27-29(20)2)22(18)14-3-4-16(11-25)19(24)10-14;1-9(2,3)12-8(11)10-6-4-5-7-10/h3-10,12-13H,1-2H3;4-7H2,1-3H3
• InChIKey: JZHGQLZDHUFXIR-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 88.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl pyrrolidine-1-carboxylate;2-fluoro-4-[1-methyl-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 142474858) is tert-butyl pyrrolidine-1-carboxylate;2-fluoro-4-[1-methyl-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

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

The canonical SMILES for tert-butyl pyrrolidine-1-carboxylate;2-fluoro-4-[1-methyl-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is CC(C)(C)OC(=O)N1CCCC1.Cn1ccc2c(-c3ccc(C#N)c(F)c3)c(-c3ccc4c(cnn4C)c3)ncc21.

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

The InChIKey is JZHGQLZDHUFXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN5.C9H17NO2/c1-28-8-7-18-21(28)13-26-23(15-5-6-20-17(9-15)12-27-29(20)2)22(18)14-3-4-16(11-25)19(24)10-14;1-9(2,3)12-8(11)10-6-4-5-7-10/h3-10,12-13H,1-2H3;4-7H2,1-3H3.

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

tert-butyl pyrrolidine-1-carboxylate;2-fluoro-4-[1-methyl-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 552.65 g/mol, XLogP of 6.82, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl pyrrolidine-1-carboxylate;2-fluoro-4-[1-methyl-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 142474858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).