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

C32H35ClFN5O3 — CID 163389562

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

6-[[1-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3-methylpiperidin-4-yl]amino]-2,4-dimethylpyridine-3-carboxylic acid (PubChem CID 163389562) has the molecular formula C32H35ClFN5O3 and a molecular weight of 592.12 g/mol. Its IUPAC name is 6-[[1-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3-methylpiperidin-4-yl]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]-3-methylpiperidin-4-yl]amino]-2,4-dimethylpyridine-3-carboxylic acid
• PubChem CID: 163389562
• Molecular Formula: C32H35ClFN5O3
• Molecular Weight: 592.12 g/mol
• Exact Mass: 591.24
• IUPAC Name: 6-[[1-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3-methylpiperidin-4-yl]amino]-2,4-dimethylpyridine-3-carboxylic acid
• SMILES: Cc1cc(NC2CCN(C(=O)c3ccc4c(-c5ccc(Cl)c(F)c5)cn(C(C)(C)C)c4n3)CC2C)nc(C)c1C(=O)O
• InChI: InChI=1S/C32H35ClFN5O3/c1-17-13-27(35-19(3)28(17)31(41)42)36-25-11-12-38(15-18(25)2)30(40)26-10-8-21-22(20-7-9-23(33)24(34)14-20)16-39(29(21)37-26)32(4,5)6/h7-10,13-14,16,18,25H,11-12,15H2,1-6H3,(H,35,36)(H,41,42)
• InChIKey: WVDSUELRAXEADV-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.12
LogP ≤ 5	6.92
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]-3-methylpiperidin-4-yl]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]-3-methylpiperidin-4-yl]amino]-2,4-dimethylpyridine-3-carboxylic acid (CID 163389562) is 6-[[1-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3-methylpiperidin-4-yl]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]-3-methylpiperidin-4-yl]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]-3-methylpiperidin-4-yl]amino]-2,4-dimethylpyridine-3-carboxylic acid is Cc1cc(NC2CCN(C(=O)c3ccc4c(-c5ccc(Cl)c(F)c5)cn(C(C)(C)C)c4n3)CC2C)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]-3-methylpiperidin-4-yl]amino]-2,4-dimethylpyridine-3-carboxylic acid?

The InChIKey is WVDSUELRAXEADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClFN5O3/c1-17-13-27(35-19(3)28(17)31(41)42)36-25-11-12-38(15-18(25)2)30(40)26-10-8-21-22(20-7-9-23(33)24(34)14-20)16-39(29(21)37-26)32(4,5)6/h7-10,13-14,16,18,25H,11-12,15H2,1-6H3,(H,35,36)(H,41,42).

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

6-[[1-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3-methylpiperidin-4-yl]amino]-2,4-dimethylpyridine-3-carboxylic acid has a molecular weight of 592.12 g/mol, XLogP of 6.92, 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]-3-methylpiperidin-4-yl]amino]-2,4-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 163389562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).