1-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol

C26H25ClN4O3S2 — CID 67002720

About 1-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-(1,2,3,6-tetrahydropyridin-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-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (PubChem CID 67002720) has the molecular formula C26H25ClN4O3S2 and a molecular weight of 541.10 g/mol. Its IUPAC name is 1-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-(1,2,3,6-tetrahydropyridin-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-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
• PubChem CID: 67002720
• Molecular Formula: C26H25ClN4O3S2
• Molecular Weight: 541.10 g/mol
• Exact Mass: 540.11
• IUPAC Name: 1-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
• SMILES: Cc1ccc(S(=O)(=O)n2c(C3=CCNCC3)cc3c(-c4cnc(C5(O)CCC5)s4)c(Cl)cnc32)cc1
• InChI: InChI=1S/C26H25ClN4O3S2/c1-16-3-5-18(6-4-16)36(33,34)31-21(17-7-11-28-12-8-17)13-19-23(20(27)14-29-24(19)31)22-15-30-25(35-22)26(32)9-2-10-26/h3-7,13-15,28,32H,2,8-12H2,1H3
• InChIKey: GCAKCEKPKSOMBJ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.10
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-(1,2,3,6-tetrahydropyridin-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-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (CID 67002720) is 1-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-(1,2,3,6-tetrahydropyridin-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-(1,2,3,6-tetrahydropyridin-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-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is Cc1ccc(S(=O)(=O)n2c(C3=CCNCC3)cc3c(-c4cnc(C5(O)CCC5)s4)c(Cl)cnc32)cc1.

What is the InChIKey of 1-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

The InChIKey is GCAKCEKPKSOMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O3S2/c1-16-3-5-18(6-4-16)36(33,34)31-21(17-7-11-28-12-8-17)13-19-23(20(27)14-29-24(19)31)22-15-30-25(35-22)26(32)9-2-10-26/h3-7,13-15,28,32H,2,8-12H2,1H3.

What are the key properties of 1-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-(1,2,3,6-tetrahydropyridin-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-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol has a molecular weight of 541.10 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is sourced from PubChem (CID 67002720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).