1,1-difluorocyclopropane;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde;molecular hydrogen

C18H25F2N7O — CID 155716584

About 1,1-difluorocyclopropane;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde;molecular hydrogen

1,1-difluorocyclopropane;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde;molecular hydrogen (PubChem CID 155716584) has the molecular formula C18H25F2N7O and a molecular weight of 393.44 g/mol. Its IUPAC name is 1,1-difluorocyclopropane;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde;molecular hydrogen.

Molecular Properties

• Compound Name: 1,1-difluorocyclopropane;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde;molecular hydrogen
• PubChem CID: 155716584
• Molecular Formula: C18H25F2N7O
• Molecular Weight: 393.44 g/mol
• Exact Mass: 393.21
• IUPAC Name: 1,1-difluorocyclopropane;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde;molecular hydrogen
• SMILES: Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C=O)n2)cn1.FC1(F)CC1.[H][H]
• InChI: InChI=1S/C15H19N7O.C3H4F2.H2/c1-20-7-11(6-17-20)18-15-16-5-4-14(19-15)21-8-12-2-3-13(9-21)22(12)10-23;4-3(5)1-2-3;/h4-7,10,12-13H,2-3,8-9H2,1H3,(H,16,18,19);1-2H2;1H
• InChIKey: WNUSCIWDLOGGJP-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.44
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluorocyclopropane;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde;molecular hydrogen?

The IUPAC name of 1,1-difluorocyclopropane;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde;molecular hydrogen (CID 155716584) is 1,1-difluorocyclopropane;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde;molecular hydrogen.

What is the SMILES notation for 1,1-difluorocyclopropane;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde;molecular hydrogen?

The canonical SMILES for 1,1-difluorocyclopropane;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde;molecular hydrogen is Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C=O)n2)cn1.FC1(F)CC1.[H][H].

What is the InChIKey of 1,1-difluorocyclopropane;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde;molecular hydrogen?

The InChIKey is WNUSCIWDLOGGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7O.C3H4F2.H2/c1-20-7-11(6-17-20)18-15-16-5-4-14(19-15)21-8-12-2-3-13(9-21)22(12)10-23;4-3(5)1-2-3;/h4-7,10,12-13H,2-3,8-9H2,1H3,(H,16,18,19);1-2H2;1H.

What are the key properties of 1,1-difluorocyclopropane;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde;molecular hydrogen?

1,1-difluorocyclopropane;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde;molecular hydrogen has a molecular weight of 393.44 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluorocyclopropane;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde;molecular hydrogen is sourced from PubChem (CID 155716584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).