1-[5-[5-chloro-2-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol

C33H32ClFN4O3S2 — CID 67003648

About 1-[5-[5-chloro-2-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol

1-[5-[5-chloro-2-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (PubChem CID 67003648) has the molecular formula C33H32ClFN4O3S2 and a molecular weight of 651.23 g/mol. Its IUPAC name is 1-[5-[5-chloro-2-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol.

Molecular Properties

• Compound Name: 1-[5-[5-chloro-2-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
• PubChem CID: 67003648
• Molecular Formula: C33H32ClFN4O3S2
• Molecular Weight: 651.23 g/mol
• Exact Mass: 650.16
• IUPAC Name: 1-[5-[5-chloro-2-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
• SMILES: Cc1ccc(S(=O)(=O)n2c(-c3ccc(CN4CCC(F)CC4)cc3)cc3c(-c4cnc(C5(O)CCC5)s4)c(Cl)cnc32)cc1
• InChI: InChI=1S/C33H32ClFN4O3S2/c1-21-3-9-25(10-4-21)44(41,42)39-28(23-7-5-22(6-8-23)20-38-15-11-24(35)12-16-38)17-26-30(27(34)18-36-31(26)39)29-19-37-32(43-29)33(40)13-2-14-33/h3-10,17-19,24,40H,2,11-16,20H2,1H3
• InChIKey: NWLOJJORMUGILY-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.23
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-chloro-2-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

The IUPAC name of 1-[5-[5-chloro-2-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (CID 67003648) is 1-[5-[5-chloro-2-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol.

What is the SMILES notation for 1-[5-[5-chloro-2-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

The canonical SMILES for 1-[5-[5-chloro-2-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is Cc1ccc(S(=O)(=O)n2c(-c3ccc(CN4CCC(F)CC4)cc3)cc3c(-c4cnc(C5(O)CCC5)s4)c(Cl)cnc32)cc1.

What is the InChIKey of 1-[5-[5-chloro-2-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

The InChIKey is NWLOJJORMUGILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClFN4O3S2/c1-21-3-9-25(10-4-21)44(41,42)39-28(23-7-5-22(6-8-23)20-38-15-11-24(35)12-16-38)17-26-30(27(34)18-36-31(26)39)29-19-37-32(43-29)33(40)13-2-14-33/h3-10,17-19,24,40H,2,11-16,20H2,1H3.

What are the key properties of 1-[5-[5-chloro-2-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

1-[5-[5-chloro-2-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol has a molecular weight of 651.23 g/mol, XLogP of 7.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-chloro-2-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is sourced from PubChem (CID 67003648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).