[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)-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

C79H85ClF8N24O4 — CID 167629083

About [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)-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

[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)-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 (PubChem CID 167629083) has the molecular formula C79H85ClF8N24O4 and a molecular weight of 1622.15 g/mol. Its IUPAC name is [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)-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.

Molecular Properties

• Compound Name: [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)-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
• PubChem CID: 167629083
• Molecular Formula: C79H85ClF8N24O4
• Molecular Weight: 1622.15 g/mol
• Exact Mass: 1620.67
• IUPAC Name: [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)-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
• SMILES: 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.Cn1cc(Nc2ncc(Cl)c(C3=CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
• InChI: InChI=1S/3C20H22F2N6O.C19H19ClF2N6O/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;1-27-9-11(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*5,8-10,14-16H,3-4,6-7H2,1-2H3,(H,23,25,26);4,7-9,12-14H,2-3,5-6H2,1H3,(H,23,25,26)/t14?,15?,16-;14-,15+,16+;14-,15+,16-;12?,13?,14-/m0100/s1
• InChIKey: NNJJPYITZDMQRQ-DQOXELTDSA-N
• XLogP: 12.60
• TPSA: 303.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1622.15
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of [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)-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?

The IUPAC name of [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)-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 (CID 167629083) is [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)-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.

What is the SMILES notation for [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)-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?

The canonical SMILES for [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)-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 is 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.Cn1cc(Nc2ncc(Cl)c(C3=CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1.

What is the InChIKey of [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)-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?

The InChIKey is NNJJPYITZDMQRQ-DQOXELTDSA-N. The full InChI is InChI=1S/3C20H22F2N6O.C19H19ClF2N6O/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;1-27-9-11(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*5,8-10,14-16H,3-4,6-7H2,1-2H3,(H,23,25,26);4,7-9,12-14H,2-3,5-6H2,1H3,(H,23,25,26)/t14?,15?,16-;14-,15+,16+;14-,15+,16-;12?,13?,14-/m0100/s1.

What are the key properties of [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)-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?

[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)-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 has a molecular weight of 1622.15 g/mol, XLogP of 12.60, 16 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [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)-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 is sourced from PubChem (CID 167629083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).