[(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;methyl thiohypofluorite;molecular hydrogen

C61H75F7N18O3S — CID 167662272

About [(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;methyl thiohypofluorite;molecular hydrogen

[(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;methyl thiohypofluorite;molecular hydrogen (PubChem CID 167662272) has the molecular formula C61H75F7N18O3S and a molecular weight of 1273.45 g/mol. Its IUPAC name is [(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;methyl thiohypofluorite;molecular hydrogen.

Molecular Properties

• Compound Name: [(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;methyl thiohypofluorite;molecular hydrogen
• PubChem CID: 167662272
• Molecular Formula: C61H75F7N18O3S
• Molecular Weight: 1273.45 g/mol
• Exact Mass: 1272.59
• IUPAC Name: [(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;methyl thiohypofluorite;molecular hydrogen
• SMILES: CSF.Cc1cnc(Nc2cnn(C)c2)nc1C1=CC2CCC(C1)N2C(=O)[C@@H]1CC1(F)F.Cc1cnc(Nc2cnn(C)c2)nc1C1=C[C@@H]2CC[C@H](C1)N2C(=O)[C@@H]1CC1(F)F.Cc1cnc(Nc2cnn(C)c2)nc1C1=C[C@H]2CC[C@@H](C1)N2C(=O)[C@@H]1CC1(F)F.[H][H].[H][H].[H][H]
• InChI: InChI=1S/3C20H22F2N6O.CH3FS.3H2/c3*1-11-8-23-19(25-13-9-24-27(2)10-13)26-17(11)12-5-14-3-4-15(6-12)28(14)18(29)16-7-20(16,21)22;1-3-2;;;/h3*5,8-10,14-16H,3-4,6-7H2,1-2H3,(H,23,25,26);1H3;3*1H/t14?,15?,16-;14-,15+,16+;14-,15+,16-;;;;/m010..../s1
• InChIKey: SCSVVEFGMHFNQH-HOTSZHCYSA-N
• XLogP: 11.16
• TPSA: 227.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1273.45
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;methyl thiohypofluorite;molecular hydrogen?

The IUPAC name of [(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;methyl thiohypofluorite;molecular hydrogen (CID 167662272) is [(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;methyl thiohypofluorite;molecular hydrogen.

What is the SMILES notation for [(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;methyl thiohypofluorite;molecular hydrogen?

The canonical SMILES for [(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;methyl thiohypofluorite;molecular hydrogen is CSF.Cc1cnc(Nc2cnn(C)c2)nc1C1=CC2CCC(C1)N2C(=O)[C@@H]1CC1(F)F.Cc1cnc(Nc2cnn(C)c2)nc1C1=C[C@@H]2CC[C@H](C1)N2C(=O)[C@@H]1CC1(F)F.Cc1cnc(Nc2cnn(C)c2)nc1C1=C[C@H]2CC[C@@H](C1)N2C(=O)[C@@H]1CC1(F)F.[H][H].[H][H].[H][H].

What is the InChIKey of [(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;methyl thiohypofluorite;molecular hydrogen?

The InChIKey is SCSVVEFGMHFNQH-HOTSZHCYSA-N. The full InChI is InChI=1S/3C20H22F2N6O.CH3FS.3H2/c3*1-11-8-23-19(25-13-9-24-27(2)10-13)26-17(11)12-5-14-3-4-15(6-12)28(14)18(29)16-7-20(16,21)22;1-3-2;;;/h3*5,8-10,14-16H,3-4,6-7H2,1-2H3,(H,23,25,26);1H3;3*1H/t14?,15?,16-;14-,15+,16+;14-,15+,16-;;;;/m010..../s1.

What are the key properties of [(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;methyl thiohypofluorite;molecular hydrogen?

[(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;methyl thiohypofluorite;molecular hydrogen has a molecular weight of 1273.45 g/mol, XLogP of 11.16, 12 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;methyl thiohypofluorite;molecular hydrogen is sourced from PubChem (CID 167662272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).