1-[3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;[(1S)-2,2-difluorocyclopropyl]-[3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;4,4,4-trifluoro-1-[(1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one

C98H108ClF15N30O5 — CID 167707511

About 1-[3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;[(1S)-2,2-difluorocyclopropyl]-[3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;4,4,4-trifluoro-1-[(1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one

1-[3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;[(1S)-2,2-difluorocyclopropyl]-[3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;4,4,4-trifluoro-1-[(1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one (PubChem CID 167707511) has the molecular formula C98H108ClF15N30O5 and a molecular weight of 2106.57 g/mol. Its IUPAC name is 1-[3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;[(1S)-2,2-difluorocyclopropyl]-[3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;4,4,4-trifluoro-1-[(1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;[(1S)-2,2-difluorocyclopropyl]-[3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;4,4,4-trifluoro-1-[(1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one
• PubChem CID: 167707511
• Molecular Formula: C98H108ClF15N30O5
• Molecular Weight: 2106.57 g/mol
• Exact Mass: 2104.86
• IUPAC Name: 1-[3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;[(1S)-2,2-difluorocyclopropyl]-[3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;4,4,4-trifluoro-1-[(1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one
• SMILES: Cc1cnc(Nc2cnn(C)c2)nc1C1=CC2CCC(C1)N2C(=O)CCC(F)(F)F.Cc1cnc(Nc2cnn(C)c2)nc1C1=C[C@@H]2CC[C@H](C1)N2C(=O)CCC(F)(F)F.Cc1cnc(Nc2cnn(C)c2)nc1C1=C[C@H]2CC[C@@H](C1)N2C(=O)CCC(F)(F)F.Cn1cc(Nc2ncc(Cl)c(C3=CC4CCC(C3)N4C(=O)CCC(F)(F)F)n2)cn1.Cn1cc(Nc2ncc(F)c(C3=CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
• InChI: InChI=1S/3C20H23F3N6O.C19H20ClF3N6O.C19H19F3N6O/c3*1-12-9-24-19(26-14-10-25-28(2)11-14)27-18(12)13-7-15-3-4-16(8-13)29(15)17(30)5-6-20(21,22)23;1-28-10-12(8-25-28)26-18-24-9-15(20)17(27-18)11-6-13-2-3-14(7-11)29(13)16(30)4-5-19(21,22)23;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*7,9-11,15-16H,3-6,8H2,1-2H3,(H,24,26,27);6,8-10,13-14H,2-5,7H2,1H3,(H,24,26,27);4,7-9,12-14H,2-3,5-6H2,1H3,(H,23,25,26)/t2*15-,16+;;;12?,13?,14-/m10..0/s1
• InChIKey: ZIBCGVCQJHDERD-JKYAFBMQSA-N
• XLogP: 18.24
• TPSA: 379.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2106.57
LogP ≤ 5	18.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

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

The IUPAC name of 1-[3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;[(1S)-2,2-difluorocyclopropyl]-[3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;4,4,4-trifluoro-1-[(1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one (CID 167707511) is 1-[3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;[(1S)-2,2-difluorocyclopropyl]-[3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;4,4,4-trifluoro-1-[(1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[3-[5-methyl-2-[(1-methylpyrazol-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 1-[3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;[(1S)-2,2-difluorocyclopropyl]-[3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;4,4,4-trifluoro-1-[(1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one?

The canonical SMILES for 1-[3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;[(1S)-2,2-difluorocyclopropyl]-[3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;4,4,4-trifluoro-1-[(1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one is Cc1cnc(Nc2cnn(C)c2)nc1C1=CC2CCC(C1)N2C(=O)CCC(F)(F)F.Cc1cnc(Nc2cnn(C)c2)nc1C1=C[C@@H]2CC[C@H](C1)N2C(=O)CCC(F)(F)F.Cc1cnc(Nc2cnn(C)c2)nc1C1=C[C@H]2CC[C@@H](C1)N2C(=O)CCC(F)(F)F.Cn1cc(Nc2ncc(Cl)c(C3=CC4CCC(C3)N4C(=O)CCC(F)(F)F)n2)cn1.Cn1cc(Nc2ncc(F)c(C3=CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1.

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

The InChIKey is ZIBCGVCQJHDERD-JKYAFBMQSA-N. The full InChI is InChI=1S/3C20H23F3N6O.C19H20ClF3N6O.C19H19F3N6O/c3*1-12-9-24-19(26-14-10-25-28(2)11-14)27-18(12)13-7-15-3-4-16(8-13)29(15)17(30)5-6-20(21,22)23;1-28-10-12(8-25-28)26-18-24-9-15(20)17(27-18)11-6-13-2-3-14(7-11)29(13)16(30)4-5-19(21,22)23;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*7,9-11,15-16H,3-6,8H2,1-2H3,(H,24,26,27);6,8-10,13-14H,2-5,7H2,1H3,(H,24,26,27);4,7-9,12-14H,2-3,5-6H2,1H3,(H,23,25,26)/t2*15-,16+;;;12?,13?,14-/m10..0/s1.

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

1-[3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;[(1S)-2,2-difluorocyclopropyl]-[3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;4,4,4-trifluoro-1-[(1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one has a molecular weight of 2106.57 g/mol, XLogP of 18.24, 24 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;[(1S)-2,2-difluorocyclopropyl]-[3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;4,4,4-trifluoro-1-[(1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one is sourced from PubChem (CID 167707511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).