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

C30H31ClFN5O3 — CID 163389585

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

6-[[(3S)-1-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]pyrrolidin-3-yl]amino]-2,4-dimethylpyridine-3-carboxylic acid (PubChem CID 163389585) has the molecular formula C30H31ClFN5O3 and a molecular weight of 564.06 g/mol. Its IUPAC name is 6-[[(3S)-1-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]pyrrolidin-3-yl]amino]-2,4-dimethylpyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(3S)-1-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]pyrrolidin-3-yl]amino]-2,4-dimethylpyridine-3-carboxylic acid
• PubChem CID: 163389585
• Molecular Formula: C30H31ClFN5O3
• Molecular Weight: 564.06 g/mol
• Exact Mass: 563.21
• IUPAC Name: 6-[[(3S)-1-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]pyrrolidin-3-yl]amino]-2,4-dimethylpyridine-3-carboxylic acid
• SMILES: Cc1cc(N[C@H]2CCN(C(=O)c3ccc4c(-c5ccc(Cl)c(F)c5)cn(C(C)(C)C)c4n3)C2)nc(C)c1C(=O)O
• InChI: InChI=1S/C30H31ClFN5O3/c1-16-12-25(33-17(2)26(16)29(39)40)34-19-10-11-36(14-19)28(38)24-9-7-20-21(18-6-8-22(31)23(32)13-18)15-37(27(20)35-24)30(3,4)5/h6-9,12-13,15,19H,10-11,14H2,1-5H3,(H,33,34)(H,39,40)/t19-/m0/s1
• InChIKey: CGNZDFAADKSNPI-IBGZPJMESA-N
• XLogP: 6.29
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.06
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[[(3S)-1-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]pyrrolidin-3-yl]amino]-2,4-dimethylpyridine-3-carboxylic acid (CID 163389585) is 6-[[(3S)-1-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]pyrrolidin-3-yl]amino]-2,4-dimethylpyridine-3-carboxylic acid.

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

The canonical SMILES for 6-[[(3S)-1-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]pyrrolidin-3-yl]amino]-2,4-dimethylpyridine-3-carboxylic acid is Cc1cc(N[C@H]2CCN(C(=O)c3ccc4c(-c5ccc(Cl)c(F)c5)cn(C(C)(C)C)c4n3)C2)nc(C)c1C(=O)O.

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

The InChIKey is CGNZDFAADKSNPI-IBGZPJMESA-N. The full InChI is InChI=1S/C30H31ClFN5O3/c1-16-12-25(33-17(2)26(16)29(39)40)34-19-10-11-36(14-19)28(38)24-9-7-20-21(18-6-8-22(31)23(32)13-18)15-37(27(20)35-24)30(3,4)5/h6-9,12-13,15,19H,10-11,14H2,1-5H3,(H,33,34)(H,39,40)/t19-/m0/s1.

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

6-[[(3S)-1-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]pyrrolidin-3-yl]amino]-2,4-dimethylpyridine-3-carboxylic acid has a molecular weight of 564.06 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3S)-1-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]pyrrolidin-3-yl]amino]-2,4-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 163389585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).