azetidin-3-ol;4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-cyclopentyl-5-(trifluoromethyl)pyrimidin-2-amine

C31H32F3N7O4S — CID 142624296

About azetidin-3-ol;4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-cyclopentyl-5-(trifluoromethyl)pyrimidin-2-amine

azetidin-3-ol;4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-cyclopentyl-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 142624296) has the molecular formula C31H32F3N7O4S and a molecular weight of 655.70 g/mol. Its IUPAC name is azetidin-3-ol;4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-cyclopentyl-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: azetidin-3-ol;4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-cyclopentyl-5-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 142624296
• Molecular Formula: C31H32F3N7O4S
• Molecular Weight: 655.70 g/mol
• Exact Mass: 655.22
• IUPAC Name: azetidin-3-ol;4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-cyclopentyl-5-(trifluoromethyl)pyrimidin-2-amine
• SMILES: Cc1noc(C)c1-c1ccc2c(-c3nc(NC4CCCC4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1.OC1CNC1
• InChI: InChI=1S/C28H25F3N6O3S.C3H7NO/c1-16-24(17(2)40-36-16)23-13-12-20-21(15-37(26(20)34-23)41(38,39)19-10-4-3-5-11-19)25-22(28(29,30)31)14-32-27(35-25)33-18-8-6-7-9-18;5-3-1-4-2-3/h3-5,10-15,18H,6-9H2,1-2H3,(H,32,33,35);3-5H,1-2H2
• InChIKey: PBYOQIHEBPKXTA-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 148.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	655.70
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of azetidin-3-ol;4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-cyclopentyl-5-(trifluoromethyl)pyrimidin-2-amine (CID 142624296) is azetidin-3-ol;4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-cyclopentyl-5-(trifluoromethyl)pyrimidin-2-amine.

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

The canonical SMILES for azetidin-3-ol;4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-cyclopentyl-5-(trifluoromethyl)pyrimidin-2-amine is Cc1noc(C)c1-c1ccc2c(-c3nc(NC4CCCC4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1.OC1CNC1.

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

The InChIKey is PBYOQIHEBPKXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O3S.C3H7NO/c1-16-24(17(2)40-36-16)23-13-12-20-21(15-37(26(20)34-23)41(38,39)19-10-4-3-5-11-19)25-22(28(29,30)31)14-32-27(35-25)33-18-8-6-7-9-18;5-3-1-4-2-3/h3-5,10-15,18H,6-9H2,1-2H3,(H,32,33,35);3-5H,1-2H2.

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

azetidin-3-ol;4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-cyclopentyl-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 655.70 g/mol, XLogP of 5.33, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for azetidin-3-ol;4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-cyclopentyl-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 142624296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).