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

C57H63Cl3F6N18O3 — CID 167550855

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

[(1R,5S)-3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;[(1S,5R)-3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;[3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;molecular hydrogen (PubChem CID 167550855) has the molecular formula C57H63Cl3F6N18O3 and a molecular weight of 1268.60 g/mol. Its IUPAC name is [(1R,5S)-3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;[(1S,5R)-3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;[3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;molecular hydrogen.

Molecular Properties

• Compound Name: [(1R,5S)-3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;[(1S,5R)-3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;[3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;molecular hydrogen
• PubChem CID: 167550855
• Molecular Formula: C57H63Cl3F6N18O3
• Molecular Weight: 1268.60 g/mol
• Exact Mass: 1266.43
• IUPAC Name: [(1R,5S)-3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;[(1S,5R)-3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;[3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;molecular hydrogen
• SMILES: Cn1cc(Nc2ncc(Cl)c(C3=CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1.Cn1cc(Nc2ncc(Cl)c(C3=C[C@@H]4CC[C@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1.Cn1cc(Nc2ncc(Cl)c(C3=C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/3C19H19ClF2N6O.3H2/c3*1-27-9-11(7-24-27)25-18-23-8-15(20)16(26-18)10-4-12-2-3-13(5-10)28(12)17(29)14-6-19(14,21)22;;;/h3*4,7-9,12-14H,2-3,5-6H2,1H3,(H,23,25,26);3*1H/t12?,13?,14-;12-,13+,14+;12-,13+,14-;;;/m010.../s1
• InChIKey: CJNWWLVCIYDCIL-PMJPRGTCSA-N
• XLogP: 10.97
• TPSA: 227.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1268.60
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of [(1R,5S)-3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;[(1S,5R)-3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;[3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;molecular hydrogen (CID 167550855) is [(1R,5S)-3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;[(1S,5R)-3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;[3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;molecular hydrogen.

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

The canonical SMILES for [(1R,5S)-3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;[(1S,5R)-3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;[3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;molecular hydrogen is Cn1cc(Nc2ncc(Cl)c(C3=CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1.Cn1cc(Nc2ncc(Cl)c(C3=C[C@@H]4CC[C@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1.Cn1cc(Nc2ncc(Cl)c(C3=C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1.[H][H].[H][H].[H][H].

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

The InChIKey is CJNWWLVCIYDCIL-PMJPRGTCSA-N. The full InChI is InChI=1S/3C19H19ClF2N6O.3H2/c3*1-27-9-11(7-24-27)25-18-23-8-15(20)16(26-18)10-4-12-2-3-13(5-10)28(12)17(29)14-6-19(14,21)22;;;/h3*4,7-9,12-14H,2-3,5-6H2,1H3,(H,23,25,26);3*1H/t12?,13?,14-;12-,13+,14+;12-,13+,14-;;;/m010.../s1.

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

[(1R,5S)-3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;[(1S,5R)-3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;[3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;molecular hydrogen has a molecular weight of 1268.60 g/mol, XLogP of 10.97, 12 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5S)-3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;[(1S,5R)-3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;[3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;molecular hydrogen is sourced from PubChem (CID 167550855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).