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

C29H29ClN6O3S2 — CID 67002761

About 1-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-(1-piperidin-4-ylpyrazol-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-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (PubChem CID 67002761) has the molecular formula C29H29ClN6O3S2 and a molecular weight of 609.18 g/mol. Its IUPAC name is 1-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-(1-piperidin-4-ylpyrazol-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-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
• PubChem CID: 67002761
• Molecular Formula: C29H29ClN6O3S2
• Molecular Weight: 609.18 g/mol
• Exact Mass: 608.14
• IUPAC Name: 1-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
• SMILES: Cc1ccc(S(=O)(=O)n2c(-c3cnn(C4CCNCC4)c3)cc3c(-c4cnc(C5(O)CCC5)s4)c(Cl)cnc32)cc1
• InChI: InChI=1S/C29H29ClN6O3S2/c1-18-3-5-21(6-4-18)41(38,39)36-24(19-14-34-35(17-19)20-7-11-31-12-8-20)13-22-26(23(30)15-32-27(22)36)25-16-33-28(40-25)29(37)9-2-10-29/h3-6,13-17,20,31,37H,2,7-12H2,1H3
• InChIKey: FVIOWWBUSDFXIJ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 114.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.18
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-(1-piperidin-4-ylpyrazol-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-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (CID 67002761) is 1-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-(1-piperidin-4-ylpyrazol-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-piperidin-4-ylpyrazol-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-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is Cc1ccc(S(=O)(=O)n2c(-c3cnn(C4CCNCC4)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-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

The InChIKey is FVIOWWBUSDFXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O3S2/c1-18-3-5-21(6-4-18)41(38,39)36-24(19-14-34-35(17-19)20-7-11-31-12-8-20)13-22-26(23(30)15-32-27(22)36)25-16-33-28(40-25)29(37)9-2-10-29/h3-6,13-17,20,31,37H,2,7-12H2,1H3.

What are the key properties of 1-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-(1-piperidin-4-ylpyrazol-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-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol has a molecular weight of 609.18 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 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-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is sourced from PubChem (CID 67002761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).