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

C28H26ClN5O5S2 — CID 67002733

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

1-[5-[5-chloro-2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (PubChem CID 67002733) has the molecular formula C28H26ClN5O5S2 and a molecular weight of 612.13 g/mol. Its IUPAC name is 1-[5-[5-chloro-2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-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-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
• PubChem CID: 67002733
• Molecular Formula: C28H26ClN5O5S2
• Molecular Weight: 612.13 g/mol
• Exact Mass: 611.11
• IUPAC Name: 1-[5-[5-chloro-2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
• SMILES: Cc1ccc(S(=O)(=O)n2c(-c3cnn(CC4OCCO4)c3)cc3c(-c4cnc(C5(O)CCC5)s4)c(Cl)cnc32)cc1
• InChI: InChI=1S/C28H26ClN5O5S2/c1-17-3-5-19(6-4-17)41(36,37)34-22(18-12-32-33(15-18)16-24-38-9-10-39-24)11-20-25(21(29)13-30-26(20)34)23-14-31-27(40-23)28(35)7-2-8-28/h3-6,11-15,24,35H,2,7-10,16H2,1H3
• InChIKey: XZXIHGSKAHWBEP-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 121.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.13
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-chloro-2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-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-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (CID 67002733) is 1-[5-[5-chloro-2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-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-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-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-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is Cc1ccc(S(=O)(=O)n2c(-c3cnn(CC4OCCO4)c3)cc3c(-c4cnc(C5(O)CCC5)s4)c(Cl)cnc32)cc1.

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

The InChIKey is XZXIHGSKAHWBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O5S2/c1-17-3-5-19(6-4-17)41(36,37)34-22(18-12-32-33(15-18)16-24-38-9-10-39-24)11-20-25(21(29)13-30-26(20)34)23-14-31-27(40-23)28(35)7-2-8-28/h3-6,11-15,24,35H,2,7-10,16H2,1H3.

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

1-[5-[5-chloro-2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol has a molecular weight of 612.13 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-chloro-2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is sourced from PubChem (CID 67002733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).