3-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclobutane-1-carbonitrile

C22H22F2N8O — CID 164572970

About 3-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclobutane-1-carbonitrile

3-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclobutane-1-carbonitrile (PubChem CID 164572970) has the molecular formula C22H22F2N8O and a molecular weight of 452.47 g/mol. Its IUPAC name is 3-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclobutane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclobutane-1-carbonitrile
• PubChem CID: 164572970
• Molecular Formula: C22H22F2N8O
• Molecular Weight: 452.47 g/mol
• Exact Mass: 452.19
• IUPAC Name: 3-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclobutane-1-carbonitrile
• SMILES: N#CC1CC(C(=O)N2C3CCC2CN(c2ncnn4cc(-c5cnn(C(F)F)c5)cc24)C3)C1
• InChI: InChI=1S/C22H22F2N8O/c23-22(24)31-9-16(7-27-31)15-5-19-20(26-12-28-30(19)8-15)29-10-17-1-2-18(11-29)32(17)21(33)14-3-13(4-14)6-25/h5,7-9,12-14,17-18,22H,1-4,10-11H2
• InChIKey: UJWZOYSTRJNHRD-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 95.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.47
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclobutane-1-carbonitrile?

The IUPAC name of 3-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclobutane-1-carbonitrile (CID 164572970) is 3-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclobutane-1-carbonitrile.

What is the SMILES notation for 3-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclobutane-1-carbonitrile?

The canonical SMILES for 3-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclobutane-1-carbonitrile is N#CC1CC(C(=O)N2C3CCC2CN(c2ncnn4cc(-c5cnn(C(F)F)c5)cc24)C3)C1.

What is the InChIKey of 3-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclobutane-1-carbonitrile?

The InChIKey is UJWZOYSTRJNHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N8O/c23-22(24)31-9-16(7-27-31)15-5-19-20(26-12-28-30(19)8-15)29-10-17-1-2-18(11-29)32(17)21(33)14-3-13(4-14)6-25/h5,7-9,12-14,17-18,22H,1-4,10-11H2.

What are the key properties of 3-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclobutane-1-carbonitrile?

3-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclobutane-1-carbonitrile has a molecular weight of 452.47 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 164572970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).