(2S)-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-one;1-[(1S,2S)-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]cyclopentyl]azetidin-3-ol;1-[(1R,2S)-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]cyclopentyl]azetidin-3-ol;cyclobutanone

C94H89F9N20O13S3 — CID 163735693

About (2S)-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-one;1-[(1S,2S)-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]cyclopentyl]azetidin-3-ol;1-[(1R,2S)-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]cyclopentyl]azetidin-3-ol;cyclobutanone

(2S)-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-one;1-[(1S,2S)-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]cyclopentyl]azetidin-3-ol;1-[(1R,2S)-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]cyclopentyl]azetidin-3-ol;cyclobutanone (PubChem CID 163735693) has the molecular formula C94H89F9N20O13S3 and a molecular weight of 1974.06 g/mol. Its IUPAC name is (2S)-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-one;1-[(1S,2S)-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]cyclopentyl]azetidin-3-ol;1-[(1R,2S)-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]cyclopentyl]azetidin-3-ol;cyclobutanone.

Molecular Properties

• Compound Name: (2S)-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-one;1-[(1S,2S)-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]cyclopentyl]azetidin-3-ol;1-[(1R,2S)-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]cyclopentyl]azetidin-3-ol;cyclobutanone
• PubChem CID: 163735693
• Molecular Formula: C94H89F9N20O13S3
• Molecular Weight: 1974.06 g/mol
• Exact Mass: 1972.59
• IUPAC Name: (2S)-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-one;1-[(1S,2S)-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]cyclopentyl]azetidin-3-ol;1-[(1R,2S)-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]cyclopentyl]azetidin-3-ol;cyclobutanone
• SMILES: Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCCC4=O)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1.Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCC[C@@H]4N4CC(O)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1.Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCC[C@H]4N4CC(O)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1.O=C1CCC1
• InChI: InChI=1S/2C31H30F3N7O4S.C28H23F3N6O4S.C4H6O/c2*1-17-27(18(2)45-39-17)25-12-11-21-22(16-41(29(21)36-25)46(43,44)20-7-4-3-5-8-20)28-23(31(32,33)34)13-35-30(38-28)37-24-9-6-10-26(24)40-14-19(42)15-40;1-15-24(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;5-4-2-1-3-4/h2*3-5,7-8,11-13,16,19,24,26,42H,6,9-10,14-15H2,1-2H3,(H,35,37,38);3-5,7-8,11-14,21H,6,9-10H2,1-2H3,(H,32,34,35);1-3H2/t24-,26+;24-,26-;21-;/m000./s1
• InChIKey: LDJVVCJAHBESON-AVBNLUNRSA-N
• XLogP: 16.35
• TPSA: 428.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 20
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1974.06
LogP ≤ 5	16.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of (2S)-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-one;1-[(1S,2S)-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]cyclopentyl]azetidin-3-ol;1-[(1R,2S)-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]cyclopentyl]azetidin-3-ol;cyclobutanone?

The IUPAC name of (2S)-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-one;1-[(1S,2S)-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]cyclopentyl]azetidin-3-ol;1-[(1R,2S)-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]cyclopentyl]azetidin-3-ol;cyclobutanone (CID 163735693) is (2S)-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-one;1-[(1S,2S)-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]cyclopentyl]azetidin-3-ol;1-[(1R,2S)-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]cyclopentyl]azetidin-3-ol;cyclobutanone.

What is the SMILES notation for (2S)-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-one;1-[(1S,2S)-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]cyclopentyl]azetidin-3-ol;1-[(1R,2S)-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]cyclopentyl]azetidin-3-ol;cyclobutanone?

The canonical SMILES for (2S)-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-one;1-[(1S,2S)-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]cyclopentyl]azetidin-3-ol;1-[(1R,2S)-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]cyclopentyl]azetidin-3-ol;cyclobutanone is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCCC4=O)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1.Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCC[C@@H]4N4CC(O)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1.Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCC[C@H]4N4CC(O)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1.O=C1CCC1.

What is the InChIKey of (2S)-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-one;1-[(1S,2S)-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]cyclopentyl]azetidin-3-ol;1-[(1R,2S)-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]cyclopentyl]azetidin-3-ol;cyclobutanone?

The InChIKey is LDJVVCJAHBESON-AVBNLUNRSA-N. The full InChI is InChI=1S/2C31H30F3N7O4S.C28H23F3N6O4S.C4H6O/c2*1-17-27(18(2)45-39-17)25-12-11-21-22(16-41(29(21)36-25)46(43,44)20-7-4-3-5-8-20)28-23(31(32,33)34)13-35-30(38-28)37-24-9-6-10-26(24)40-14-19(42)15-40;1-15-24(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;5-4-2-1-3-4/h2*3-5,7-8,11-13,16,19,24,26,42H,6,9-10,14-15H2,1-2H3,(H,35,37,38);3-5,7-8,11-14,21H,6,9-10H2,1-2H3,(H,32,34,35);1-3H2/t24-,26+;24-,26-;21-;/m000./s1.

What are the key properties of (2S)-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-one;1-[(1S,2S)-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]cyclopentyl]azetidin-3-ol;1-[(1R,2S)-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]cyclopentyl]azetidin-3-ol;cyclobutanone?

(2S)-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-one;1-[(1S,2S)-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]cyclopentyl]azetidin-3-ol;1-[(1R,2S)-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]cyclopentyl]azetidin-3-ol;cyclobutanone has a molecular weight of 1974.06 g/mol, XLogP of 16.35, 20 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-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-one;1-[(1S,2S)-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]cyclopentyl]azetidin-3-ol;1-[(1R,2S)-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]cyclopentyl]azetidin-3-ol;cyclobutanone is sourced from PubChem (CID 163735693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).