2-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentan-1-ol

C28H25F3N6O4S — CID 139336046

About 2-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentan-1-ol

2-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentan-1-ol (PubChem CID 139336046) has the molecular formula C28H25F3N6O4S and a molecular weight of 598.61 g/mol. Its IUPAC name is 2-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentan-1-ol.

Molecular Properties

• Compound Name: 2-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentan-1-ol
• PubChem CID: 139336046
• Molecular Formula: C28H25F3N6O4S
• Molecular Weight: 598.61 g/mol
• Exact Mass: 598.16
• IUPAC Name: 2-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentan-1-ol
• SMILES: Cc1noc(C)c1-c1ccc2c(-c3nc(NC4CCCC4O)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
• InChI: InChI=1S/C28H25F3N6O4S/c1-15-24(16(2)41-36-15)22-12-11-18-19(14-37(26(18)33-22)42(39,40)17-7-4-3-5-8-17)25-20(28(29,30)31)13-32-27(35-25)34-21-9-6-10-23(21)38/h3-5,7-8,11-14,21,23,38H,6,9-10H2,1-2H3,(H,32,34,35)
• InChIKey: GKOPCKYOULLZAF-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 136.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.61
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentan-1-ol?

The IUPAC name of 2-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentan-1-ol (CID 139336046) is 2-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentan-1-ol.

What is the SMILES notation for 2-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentan-1-ol?

The canonical SMILES for 2-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentan-1-ol is Cc1noc(C)c1-c1ccc2c(-c3nc(NC4CCCC4O)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1.

What is the InChIKey of 2-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentan-1-ol?

The InChIKey is GKOPCKYOULLZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O4S/c1-15-24(16(2)41-36-15)22-12-11-18-19(14-37(26(18)33-22)42(39,40)17-7-4-3-5-8-17)25-20(28(29,30)31)13-32-27(35-25)34-21-9-6-10-23(21)38/h3-5,7-8,11-14,21,23,38H,6,9-10H2,1-2H3,(H,32,34,35).

What are the key properties of 2-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentan-1-ol?

2-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentan-1-ol has a molecular weight of 598.61 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 139336046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).