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

C30H31ClN6O4S2 — CID 67002490

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

1-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (PubChem CID 67002490) has the molecular formula C30H31ClN6O4S2 and a molecular weight of 639.20 g/mol. Its IUPAC name is 1-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol.

Molecular Properties

• Compound Name: 1-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
• PubChem CID: 67002490
• Molecular Formula: C30H31ClN6O4S2
• Molecular Weight: 639.20 g/mol
• Exact Mass: 638.15
• IUPAC Name: 1-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
• SMILES: Cc1ccc(S(=O)(=O)n2c(-c3cnn(CCN4CCOCC4)c3)cc3c(-c4cnc(C5(O)CCC5)s4)c(Cl)cnc32)cc1
• InChI: InChI=1S/C30H31ClN6O4S2/c1-20-3-5-22(6-4-20)43(39,40)37-25(21-16-34-36(19-21)10-9-35-11-13-41-14-12-35)15-23-27(24(31)17-32-28(23)37)26-18-33-29(42-26)30(38)7-2-8-30/h3-6,15-19,38H,2,7-14H2,1H3
• InChIKey: SPVXWTGMHXOIMC-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 115.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.20
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 1-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (CID 67002490) is 1-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol.

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

The canonical SMILES for 1-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is Cc1ccc(S(=O)(=O)n2c(-c3cnn(CCN4CCOCC4)c3)cc3c(-c4cnc(C5(O)CCC5)s4)c(Cl)cnc32)cc1.

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

The InChIKey is SPVXWTGMHXOIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN6O4S2/c1-20-3-5-22(6-4-20)43(39,40)37-25(21-16-34-36(19-21)10-9-35-11-13-41-14-12-35)15-23-27(24(31)17-32-28(23)37)26-18-33-29(42-26)30(38)7-2-8-30/h3-6,15-19,38H,2,7-14H2,1H3.

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

1-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol has a molecular weight of 639.20 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is sourced from PubChem (CID 67002490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).