5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-(1-fluorocyclobutyl)-1,3-thiazole

C30H30ClFN6O2S2 — CID 67003729

About 5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-(1-fluorocyclobutyl)-1,3-thiazole

5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-(1-fluorocyclobutyl)-1,3-thiazole (PubChem CID 67003729) has the molecular formula C30H30ClFN6O2S2 and a molecular weight of 625.20 g/mol. Its IUPAC name is 5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-(1-fluorocyclobutyl)-1,3-thiazole.

Molecular Properties

• Compound Name: 5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-(1-fluorocyclobutyl)-1,3-thiazole
• PubChem CID: 67003729
• Molecular Formula: C30H30ClFN6O2S2
• Molecular Weight: 625.20 g/mol
• Exact Mass: 624.15
• IUPAC Name: 5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-(1-fluorocyclobutyl)-1,3-thiazole
• SMILES: Cc1ccc(S(=O)(=O)n2c(-c3cnn(CCN4CCCC4)c3)cc3c(-c4cnc(C5(F)CCC5)s4)c(Cl)cnc32)cc1
• InChI: InChI=1S/C30H30ClFN6O2S2/c1-20-5-7-22(8-6-20)42(39,40)38-25(21-16-35-37(19-21)14-13-36-11-2-3-12-36)15-23-27(24(31)17-33-28(23)38)26-18-34-29(41-26)30(32)9-4-10-30/h5-8,15-19H,2-4,9-14H2,1H3
• InChIKey: BDRZFAVATSLOAT-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 85.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.20
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-(1-fluorocyclobutyl)-1,3-thiazole?

The IUPAC name of 5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-(1-fluorocyclobutyl)-1,3-thiazole (CID 67003729) is 5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-(1-fluorocyclobutyl)-1,3-thiazole.

What is the SMILES notation for 5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-(1-fluorocyclobutyl)-1,3-thiazole?

The canonical SMILES for 5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-(1-fluorocyclobutyl)-1,3-thiazole is Cc1ccc(S(=O)(=O)n2c(-c3cnn(CCN4CCCC4)c3)cc3c(-c4cnc(C5(F)CCC5)s4)c(Cl)cnc32)cc1.

What is the InChIKey of 5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-(1-fluorocyclobutyl)-1,3-thiazole?

The InChIKey is BDRZFAVATSLOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN6O2S2/c1-20-5-7-22(8-6-20)42(39,40)38-25(21-16-35-37(19-21)14-13-36-11-2-3-12-36)15-23-27(24(31)17-33-28(23)38)26-18-34-29(41-26)30(32)9-4-10-30/h5-8,15-19H,2-4,9-14H2,1H3.

What are the key properties of 5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-(1-fluorocyclobutyl)-1,3-thiazole?

5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-(1-fluorocyclobutyl)-1,3-thiazole has a molecular weight of 625.20 g/mol, XLogP of 6.67, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-(1-fluorocyclobutyl)-1,3-thiazole is sourced from PubChem (CID 67003729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).