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

C29H29ClN6O4S2 — CID 67003382

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

3-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol (PubChem CID 67003382) has the molecular formula C29H29ClN6O4S2 and a molecular weight of 625.18 g/mol. Its IUPAC name is 3-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol.

Molecular Properties

• Compound Name: 3-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol
• PubChem CID: 67003382
• Molecular Formula: C29H29ClN6O4S2
• Molecular Weight: 625.18 g/mol
• Exact Mass: 624.14
• IUPAC Name: 3-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol
• SMILES: Cc1ccc(S(=O)(=O)n2c(-c3cnn(CCN4CCCC4)c3)cc3c(-c4cnc(C5(O)COC5)s4)c(Cl)cnc32)cc1
• InChI: InChI=1S/C29H29ClN6O4S2/c1-19-4-6-21(7-5-19)42(38,39)36-24(20-13-33-35(16-20)11-10-34-8-2-3-9-34)12-22-26(23(30)14-31-27(22)36)25-15-32-28(41-25)29(37)17-40-18-29/h4-7,12-16,37H,2-3,8-11,17-18H2,1H3
• InChIKey: VXJFULUELPKTIS-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 115.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.18
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 3-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol (CID 67003382) is 3-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol.

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

The canonical SMILES for 3-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol is Cc1ccc(S(=O)(=O)n2c(-c3cnn(CCN4CCCC4)c3)cc3c(-c4cnc(C5(O)COC5)s4)c(Cl)cnc32)cc1.

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

The InChIKey is VXJFULUELPKTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O4S2/c1-19-4-6-21(7-5-19)42(38,39)36-24(20-13-33-35(16-20)11-10-34-8-2-3-9-34)12-22-26(23(30)14-31-27(22)36)25-15-32-28(41-25)29(37)17-40-18-29/h4-7,12-16,37H,2-3,8-11,17-18H2,1H3.

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

3-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol has a molecular weight of 625.18 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol is sourced from PubChem (CID 67003382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).