6-[[1-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]piperidine-4-carbonyl]amino]-2,4-dimethylpyridine-3-carboxylic acid

C32H33ClFN5O4 — CID 163389701

About 6-[[1-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]piperidine-4-carbonyl]amino]-2,4-dimethylpyridine-3-carboxylic acid

6-[[1-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]piperidine-4-carbonyl]amino]-2,4-dimethylpyridine-3-carboxylic acid (PubChem CID 163389701) has the molecular formula C32H33ClFN5O4 and a molecular weight of 606.10 g/mol. Its IUPAC name is 6-[[1-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]piperidine-4-carbonyl]amino]-2,4-dimethylpyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[1-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]piperidine-4-carbonyl]amino]-2,4-dimethylpyridine-3-carboxylic acid
• PubChem CID: 163389701
• Molecular Formula: C32H33ClFN5O4
• Molecular Weight: 606.10 g/mol
• Exact Mass: 605.22
• IUPAC Name: 6-[[1-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]piperidine-4-carbonyl]amino]-2,4-dimethylpyridine-3-carboxylic acid
• SMILES: Cc1cc(NC(=O)C2CCN(C(=O)c3ccc4c(-c5ccc(Cl)c(F)c5)cn(C(C)(C)C)c4n3)CC2)nc(C)c1C(=O)O
• InChI: InChI=1S/C32H33ClFN5O4/c1-17-14-26(35-18(2)27(17)31(42)43)37-29(40)19-10-12-38(13-11-19)30(41)25-9-7-21-22(20-6-8-23(33)24(34)15-20)16-39(28(21)36-25)32(3,4)5/h6-9,14-16,19H,10-13H2,1-5H3,(H,42,43)(H,35,37,40)
• InChIKey: BRDQUIQUMXETRD-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 117.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.10
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]piperidine-4-carbonyl]amino]-2,4-dimethylpyridine-3-carboxylic acid?

The IUPAC name of 6-[[1-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]piperidine-4-carbonyl]amino]-2,4-dimethylpyridine-3-carboxylic acid (CID 163389701) is 6-[[1-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]piperidine-4-carbonyl]amino]-2,4-dimethylpyridine-3-carboxylic acid.

What is the SMILES notation for 6-[[1-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]piperidine-4-carbonyl]amino]-2,4-dimethylpyridine-3-carboxylic acid?

The canonical SMILES for 6-[[1-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]piperidine-4-carbonyl]amino]-2,4-dimethylpyridine-3-carboxylic acid is Cc1cc(NC(=O)C2CCN(C(=O)c3ccc4c(-c5ccc(Cl)c(F)c5)cn(C(C)(C)C)c4n3)CC2)nc(C)c1C(=O)O.

What is the InChIKey of 6-[[1-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]piperidine-4-carbonyl]amino]-2,4-dimethylpyridine-3-carboxylic acid?

The InChIKey is BRDQUIQUMXETRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN5O4/c1-17-14-26(35-18(2)27(17)31(42)43)37-29(40)19-10-12-38(13-11-19)30(41)25-9-7-21-22(20-6-8-23(33)24(34)15-20)16-39(28(21)36-25)32(3,4)5/h6-9,14-16,19H,10-13H2,1-5H3,(H,42,43)(H,35,37,40).

What are the key properties of 6-[[1-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]piperidine-4-carbonyl]amino]-2,4-dimethylpyridine-3-carboxylic acid?

6-[[1-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]piperidine-4-carbonyl]amino]-2,4-dimethylpyridine-3-carboxylic acid has a molecular weight of 606.10 g/mol, XLogP of 6.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]piperidine-4-carbonyl]amino]-2,4-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 163389701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).