(3,3-difluorocyclobutyl)-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

C19H23F2N7O — CID 118878136

About (3,3-difluorocyclobutyl)-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

(3,3-difluorocyclobutyl)-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 118878136) has the molecular formula C19H23F2N7O and a molecular weight of 403.44 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

• Compound Name: (3,3-difluorocyclobutyl)-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
• PubChem CID: 118878136
• Molecular Formula: C19H23F2N7O
• Molecular Weight: 403.44 g/mol
• Exact Mass: 403.19
• IUPAC Name: (3,3-difluorocyclobutyl)-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
• SMILES: Cn1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)C3CC(F)(F)C3)n2)cn1
• InChI: InChI=1S/C19H23F2N7O/c1-26-9-13(8-23-26)24-18-22-5-4-16(25-18)27-10-14-2-3-15(11-27)28(14)17(29)12-6-19(20,21)7-12/h4-5,8-9,12,14-15H,2-3,6-7,10-11H2,1H3,(H,22,24,25)/t14-,15+
• InChIKey: OSZZEVLKVTVTLV-GASCZTMLSA-N
• XLogP: 2.18
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.44
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?

The IUPAC name of (3,3-difluorocyclobutyl)-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 118878136) is (3,3-difluorocyclobutyl)-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

What is the SMILES notation for (3,3-difluorocyclobutyl)-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?

The canonical SMILES for (3,3-difluorocyclobutyl)-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is Cn1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)C3CC(F)(F)C3)n2)cn1.

What is the InChIKey of (3,3-difluorocyclobutyl)-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?

The InChIKey is OSZZEVLKVTVTLV-GASCZTMLSA-N. The full InChI is InChI=1S/C19H23F2N7O/c1-26-9-13(8-23-26)24-18-22-5-4-16(25-18)27-10-14-2-3-15(11-27)28(14)17(29)12-6-19(20,21)7-12/h4-5,8-9,12,14-15H,2-3,6-7,10-11H2,1H3,(H,22,24,25)/t14-,15+.

What are the key properties of (3,3-difluorocyclobutyl)-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?

(3,3-difluorocyclobutyl)-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 403.44 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluorocyclobutyl)-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 118878136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).