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

C31H33ClFN5O3 — CID 163389846

About 6-[[1-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]piperidin-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]piperidin-4-yl]amino]-2,4-dimethylpyridine-3-carboxylic acid (PubChem CID 163389846) has the molecular formula C31H33ClFN5O3 and a molecular weight of 578.09 g/mol. Its IUPAC name is 6-[[1-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]piperidin-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]piperidin-4-yl]amino]-2,4-dimethylpyridine-3-carboxylic acid
• PubChem CID: 163389846
• Molecular Formula: C31H33ClFN5O3
• Molecular Weight: 578.09 g/mol
• Exact Mass: 577.23
• IUPAC Name: 6-[[1-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]piperidin-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)CC2)nc(C)c1C(=O)O
• InChI: InChI=1S/C31H33ClFN5O3/c1-17-14-26(34-18(2)27(17)30(40)41)35-20-10-12-37(13-11-20)29(39)25-9-7-21-22(19-6-8-23(32)24(33)15-19)16-38(28(21)36-25)31(3,4)5/h6-9,14-16,20H,10-13H2,1-5H3,(H,34,35)(H,40,41)
• InChIKey: CKZROFGCFHXCAD-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.09
LogP ≤ 5	6.68
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]piperidin-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]piperidin-4-yl]amino]-2,4-dimethylpyridine-3-carboxylic acid (CID 163389846) is 6-[[1-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]piperidin-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]piperidin-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]piperidin-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)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]piperidin-4-yl]amino]-2,4-dimethylpyridine-3-carboxylic acid?

The InChIKey is CKZROFGCFHXCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN5O3/c1-17-14-26(34-18(2)27(17)30(40)41)35-20-10-12-37(13-11-20)29(39)25-9-7-21-22(19-6-8-23(32)24(33)15-19)16-38(28(21)36-25)31(3,4)5/h6-9,14-16,20H,10-13H2,1-5H3,(H,34,35)(H,40,41).

What are the key properties of 6-[[1-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]piperidin-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]piperidin-4-yl]amino]-2,4-dimethylpyridine-3-carboxylic acid has a molecular weight of 578.09 g/mol, XLogP of 6.68, 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]piperidin-4-yl]amino]-2,4-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 163389846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).