4-[2-[4-[5-chloro-4-[2-(1-fluorocyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]ethyl]morpholine

C30H30ClFN6O3S2 — CID 67003666

About 4-[2-[4-[5-chloro-4-[2-(1-fluorocyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]ethyl]morpholine

4-[2-[4-[5-chloro-4-[2-(1-fluorocyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]ethyl]morpholine (PubChem CID 67003666) has the molecular formula C30H30ClFN6O3S2 and a molecular weight of 641.19 g/mol. Its IUPAC name is 4-[2-[4-[5-chloro-4-[2-(1-fluorocyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]ethyl]morpholine.

Molecular Properties

• Compound Name: 4-[2-[4-[5-chloro-4-[2-(1-fluorocyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]ethyl]morpholine
• PubChem CID: 67003666
• Molecular Formula: C30H30ClFN6O3S2
• Molecular Weight: 641.19 g/mol
• Exact Mass: 640.15
• IUPAC Name: 4-[2-[4-[5-chloro-4-[2-(1-fluorocyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]ethyl]morpholine
• SMILES: Cc1ccc(S(=O)(=O)n2c(-c3cnn(CCN4CCOCC4)c3)cc3c(-c4cnc(C5(F)CCC5)s4)c(Cl)cnc32)cc1
• InChI: InChI=1S/C30H30ClFN6O3S2/c1-20-3-5-22(6-4-20)43(39,40)38-25(21-16-35-37(19-21)10-9-36-11-13-41-14-12-36)15-23-27(24(31)17-33-28(23)38)26-18-34-29(42-26)30(32)7-2-8-30/h3-6,15-19H,2,7-14H2,1H3
• InChIKey: ZKJMFOVWUWCELB-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 95.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.19
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[5-chloro-4-[2-(1-fluorocyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]ethyl]morpholine?

The IUPAC name of 4-[2-[4-[5-chloro-4-[2-(1-fluorocyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]ethyl]morpholine (CID 67003666) is 4-[2-[4-[5-chloro-4-[2-(1-fluorocyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]ethyl]morpholine.

What is the SMILES notation for 4-[2-[4-[5-chloro-4-[2-(1-fluorocyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]ethyl]morpholine?

The canonical SMILES for 4-[2-[4-[5-chloro-4-[2-(1-fluorocyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]ethyl]morpholine is Cc1ccc(S(=O)(=O)n2c(-c3cnn(CCN4CCOCC4)c3)cc3c(-c4cnc(C5(F)CCC5)s4)c(Cl)cnc32)cc1.

What is the InChIKey of 4-[2-[4-[5-chloro-4-[2-(1-fluorocyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]ethyl]morpholine?

The InChIKey is ZKJMFOVWUWCELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN6O3S2/c1-20-3-5-22(6-4-20)43(39,40)38-25(21-16-35-37(19-21)10-9-36-11-13-41-14-12-36)15-23-27(24(31)17-33-28(23)38)26-18-34-29(42-26)30(32)7-2-8-30/h3-6,15-19H,2,7-14H2,1H3.

What are the key properties of 4-[2-[4-[5-chloro-4-[2-(1-fluorocyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]ethyl]morpholine?

4-[2-[4-[5-chloro-4-[2-(1-fluorocyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]ethyl]morpholine has a molecular weight of 641.19 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[5-chloro-4-[2-(1-fluorocyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]ethyl]morpholine is sourced from PubChem (CID 67003666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).