[(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;1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;4,4,4-trifluoro-1-[3-[5-fluoro-2-[[1-(1-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one

C98H106Cl2F15N31O5 — CID 167663523

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;1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;4,4,4-trifluoro-1-[3-[5-fluoro-2-[[1-(1-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one

[(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;1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;4,4,4-trifluoro-1-[3-[5-fluoro-2-[[1-(1-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one (PubChem CID 167663523) has the molecular formula C98H106Cl2F15N31O5 and a molecular weight of 2154.01 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;1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;4,4,4-trifluoro-1-[3-[5-fluoro-2-[[1-(1-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one.

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;1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;4,4,4-trifluoro-1-[3-[5-fluoro-2-[[1-(1-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one
• PubChem CID: 167663523
• Molecular Formula: C98H106Cl2F15N31O5
• Molecular Weight: 2154.01 g/mol
• Exact Mass: 2151.81
• 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;1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;4,4,4-trifluoro-1-[3-[5-fluoro-2-[[1-(1-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one
• SMILES: CC(F)n1cc(Nc2ncc(F)c(C3=CC4CCC(C3)N4C(=O)CCC(F)(F)F)n2)cn1.Cc1cnc(Nc2cn(C)nc2C)nc1C1=CC2CCC(C1)N2C(=O)CCC(F)(F)F.Cc1cnc(Nc2cnn(C)c2)nc1C1=CC2CCC(C1)N2C(=O)NCC(F)(F)F.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
• InChI: InChI=1S/C21H25F3N6O.C20H21F5N6O.2C19H19ClF2N6O.C19H22F3N7O/c1-12-10-25-20(26-17-11-29(3)28-13(17)2)27-19(12)14-8-15-4-5-16(9-14)30(15)18(31)6-7-21(22,23)24;1-11(21)30-10-13(8-27-30)28-19-26-9-16(22)18(29-19)12-6-14-2-3-15(7-12)31(14)17(32)4-5-20(23,24)25;2*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;1-11-7-23-17(26-13-8-25-28(2)9-13)27-16(11)12-5-14-3-4-15(6-12)29(14)18(30)24-10-19(20,21)22/h8,10-11,15-16H,4-7,9H2,1-3H3,(H,25,26,27);6,8-11,14-15H,2-5,7H2,1H3,(H,26,28,29);2*4,7-9,12-14H,2-3,5-6H2,1H3,(H,23,25,26);5,7-9,14-15H,3-4,6,10H2,1-2H3,(H,24,30)(H,23,26,27)/t;;12-,13+,14+;12-,13+,14-;/m..10./s1
• InChIKey: SHJZEIVBQURADK-HZLNQYLASA-N
• XLogP: 18.56
• TPSA: 391.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 23
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2154.01
LogP ≤ 5	18.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

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;1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;4,4,4-trifluoro-1-[3-[5-fluoro-2-[[1-(1-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one?

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;1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;4,4,4-trifluoro-1-[3-[5-fluoro-2-[[1-(1-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one (CID 167663523) 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;1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;4,4,4-trifluoro-1-[3-[5-fluoro-2-[[1-(1-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one.

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;1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;4,4,4-trifluoro-1-[3-[5-fluoro-2-[[1-(1-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one?

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;1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;4,4,4-trifluoro-1-[3-[5-fluoro-2-[[1-(1-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one is CC(F)n1cc(Nc2ncc(F)c(C3=CC4CCC(C3)N4C(=O)CCC(F)(F)F)n2)cn1.Cc1cnc(Nc2cn(C)nc2C)nc1C1=CC2CCC(C1)N2C(=O)CCC(F)(F)F.Cc1cnc(Nc2cnn(C)c2)nc1C1=CC2CCC(C1)N2C(=O)NCC(F)(F)F.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.

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;1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;4,4,4-trifluoro-1-[3-[5-fluoro-2-[[1-(1-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one?

The InChIKey is SHJZEIVBQURADK-HZLNQYLASA-N. The full InChI is InChI=1S/C21H25F3N6O.C20H21F5N6O.2C19H19ClF2N6O.C19H22F3N7O/c1-12-10-25-20(26-17-11-29(3)28-13(17)2)27-19(12)14-8-15-4-5-16(9-14)30(15)18(31)6-7-21(22,23)24;1-11(21)30-10-13(8-27-30)28-19-26-9-16(22)18(29-19)12-6-14-2-3-15(7-12)31(14)17(32)4-5-20(23,24)25;2*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;1-11-7-23-17(26-13-8-25-28(2)9-13)27-16(11)12-5-14-3-4-15(6-12)29(14)18(30)24-10-19(20,21)22/h8,10-11,15-16H,4-7,9H2,1-3H3,(H,25,26,27);6,8-11,14-15H,2-5,7H2,1H3,(H,26,28,29);2*4,7-9,12-14H,2-3,5-6H2,1H3,(H,23,25,26);5,7-9,14-15H,3-4,6,10H2,1-2H3,(H,24,30)(H,23,26,27)/t;;12-,13+,14+;12-,13+,14-;/m..10./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;1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;4,4,4-trifluoro-1-[3-[5-fluoro-2-[[1-(1-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one?

[(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;1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;4,4,4-trifluoro-1-[3-[5-fluoro-2-[[1-(1-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one has a molecular weight of 2154.01 g/mol, XLogP of 18.56, 23 rotatable bonds, 6 hydrogen bond donors, and 30 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;1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;4,4,4-trifluoro-1-[3-[5-fluoro-2-[[1-(1-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one is sourced from PubChem (CID 167663523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).