4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-[(6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C29H28F3N7O3S — CID 139339463

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

4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-[(6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 139339463) has the molecular formula C29H28F3N7O3S and a molecular weight of 611.65 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-[(6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-[(6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 139339463
• Molecular Formula: C29H28F3N7O3S
• Molecular Weight: 611.65 g/mol
• Exact Mass: 611.19
• IUPAC Name: 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-[(6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
• SMILES: Cc1noc(C)c1-c1ccc2c(-c3nc(NC4CC[C@@H](C)NC4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
• InChI: InChI=1S/C29H28F3N7O3S/c1-16-9-10-19(13-33-16)35-28-34-14-23(29(30,31)32)26(37-28)22-15-39(43(40,41)20-7-5-4-6-8-20)27-21(22)11-12-24(36-27)25-17(2)38-42-18(25)3/h4-8,11-12,14-16,19,33H,9-10,13H2,1-3H3,(H,34,35,37)/t16-,19?/m1/s1
• InChIKey: RTISZTVHMJTFLL-VTBWFHPJSA-N
• XLogP: 5.57
• TPSA: 127.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.65
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-[(6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 139339463) is 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-[(6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

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

The canonical SMILES for 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-[(6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1noc(C)c1-c1ccc2c(-c3nc(NC4CC[C@@H](C)NC4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1.

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

The InChIKey is RTISZTVHMJTFLL-VTBWFHPJSA-N. The full InChI is InChI=1S/C29H28F3N7O3S/c1-16-9-10-19(13-33-16)35-28-34-14-23(29(30,31)32)26(37-28)22-15-39(43(40,41)20-7-5-4-6-8-20)27-21(22)11-12-24(36-27)25-17(2)38-42-18(25)3/h4-8,11-12,14-16,19,33H,9-10,13H2,1-3H3,(H,34,35,37)/t16-,19?/m1/s1.

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

4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-[(6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 611.65 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-[(6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 139339463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).