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

C30H25ClN6O3S2 — CID 67002708

About 1-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (PubChem CID 67002708) has the molecular formula C30H25ClN6O3S2 and a molecular weight of 617.16 g/mol. Its IUPAC name is 1-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
• PubChem CID: 67002708
• Molecular Formula: C30H25ClN6O3S2
• Molecular Weight: 617.16 g/mol
• Exact Mass: 616.11
• IUPAC Name: 1-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(pyridin-4-ylmethyl)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(Cc4ccncc4)c3)cc3c(-c4cnc(C5(O)CCC5)s4)c(Cl)cnc32)cc1
• InChI: InChI=1S/C30H25ClN6O3S2/c1-19-3-5-22(6-4-19)42(39,40)37-25(21-14-35-36(18-21)17-20-7-11-32-12-8-20)13-23-27(24(31)15-33-28(23)37)26-16-34-29(41-26)30(38)9-2-10-30/h3-8,11-16,18,38H,2,9-10,17H2,1H3
• InChIKey: RQKBWVOEYZYYSO-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 115.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.16
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (CID 67002708) is 1-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)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(Cc4ccncc4)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-(pyridin-4-ylmethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

The InChIKey is RQKBWVOEYZYYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN6O3S2/c1-19-3-5-22(6-4-19)42(39,40)37-25(21-14-35-36(18-21)17-20-7-11-32-12-8-20)13-23-27(24(31)15-33-28(23)37)26-16-34-29(41-26)30(38)9-2-10-30/h3-8,11-16,18,38H,2,9-10,17H2,1H3.

What are the key properties of 1-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol has a molecular weight of 617.16 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is sourced from PubChem (CID 67002708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).