(1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentan-1-amine;N-[(1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide)

C63H66F4N14O8S3 — CID 163755693

About (1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentan-1-amine;N-[(1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide)

(1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentan-1-amine;N-[(1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide) (PubChem CID 163755693) has the molecular formula C63H66F4N14O8S3 and a molecular weight of 1319.50 g/mol. Its IUPAC name is (1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentan-1-amine;N-[(1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide).

Molecular Properties

• Compound Name: (1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentan-1-amine;N-[(1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide)
• PubChem CID: 163755693
• Molecular Formula: C63H66F4N14O8S3
• Molecular Weight: 1319.50 g/mol
• Exact Mass: 1318.43
• IUPAC Name: (1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentan-1-amine;N-[(1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide)
• SMILES: Cc1cnc(N[C@H]2CCCC2N2CC(F)(F)C2)nc1-c1cn(-c2ccccc2)c2nc(-c3c(C)noc3C)ccc12.Cc1cnc(S(C)(=O)=O)nc1-c1cn(-c2ccccc2)c2nc(-c3c(C)noc3C)ccc12.N[C@H]1CCCC1N1CC(F)(F)C1.O=S=O.O=S=O
• InChI: InChI=1S/C31H31F2N7O.C24H21N5O3S.C8H14F2N2.2O2S/c1-18-14-34-30(36-24-10-7-11-26(24)39-16-31(32,33)17-39)37-28(18)23-15-40(21-8-5-4-6-9-21)29-22(23)12-13-25(35-29)27-19(2)38-41-20(27)3;1-14-12-25-24(33(4,30)31)27-22(14)19-13-29(17-8-6-5-7-9-17)23-18(19)10-11-20(26-23)21-15(2)28-32-16(21)3;9-8(10)4-12(5-8)7-3-1-2-6(7)11;2*1-3-2/h4-6,8-9,12-15,24,26H,7,10-11,16-17H2,1-3H3,(H,34,36,37);5-13H,1-4H3;6-7H,1-5,11H2;;/t24-,26?;;6-,7?;;/m0.0../s1
• InChIKey: LTVPQCOLMYQYHJ-OXITYSPNSA-N
• XLogP: 10.29
• TPSA: 286.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1319.50
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentan-1-amine;N-[(1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide)?

The IUPAC name of (1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentan-1-amine;N-[(1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide) (CID 163755693) is (1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentan-1-amine;N-[(1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide).

What is the SMILES notation for (1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentan-1-amine;N-[(1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide)?

The canonical SMILES for (1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentan-1-amine;N-[(1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide) is Cc1cnc(N[C@H]2CCCC2N2CC(F)(F)C2)nc1-c1cn(-c2ccccc2)c2nc(-c3c(C)noc3C)ccc12.Cc1cnc(S(C)(=O)=O)nc1-c1cn(-c2ccccc2)c2nc(-c3c(C)noc3C)ccc12.N[C@H]1CCCC1N1CC(F)(F)C1.O=S=O.O=S=O.

What is the InChIKey of (1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentan-1-amine;N-[(1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide)?

The InChIKey is LTVPQCOLMYQYHJ-OXITYSPNSA-N. The full InChI is InChI=1S/C31H31F2N7O.C24H21N5O3S.C8H14F2N2.2O2S/c1-18-14-34-30(36-24-10-7-11-26(24)39-16-31(32,33)17-39)37-28(18)23-15-40(21-8-5-4-6-9-21)29-22(23)12-13-25(35-29)27-19(2)38-41-20(27)3;1-14-12-25-24(33(4,30)31)27-22(14)19-13-29(17-8-6-5-7-9-17)23-18(19)10-11-20(26-23)21-15(2)28-32-16(21)3;9-8(10)4-12(5-8)7-3-1-2-6(7)11;2*1-3-2/h4-6,8-9,12-15,24,26H,7,10-11,16-17H2,1-3H3,(H,34,36,37);5-13H,1-4H3;6-7H,1-5,11H2;;/t24-,26?;;6-,7?;;/m0.0../s1.

What are the key properties of (1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentan-1-amine;N-[(1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide)?

(1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentan-1-amine;N-[(1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide) has a molecular weight of 1319.50 g/mol, XLogP of 10.29, 11 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentan-1-amine;N-[(1S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide) is sourced from PubChem (CID 163755693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).