3-(difluoromethyl)-1-[4-(iodomethyl)cyclohexyl]-N-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]pyrazol-4-amine

C23H28F2IN7O — CID 170267291

About 3-(difluoromethyl)-1-[4-(iodomethyl)cyclohexyl]-N-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]pyrazol-4-amine

3-(difluoromethyl)-1-[4-(iodomethyl)cyclohexyl]-N-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]pyrazol-4-amine (PubChem CID 170267291) has the molecular formula C23H28F2IN7O and a molecular weight of 583.43 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-[4-(iodomethyl)cyclohexyl]-N-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]pyrazol-4-amine.

Molecular Properties

• Compound Name: 3-(difluoromethyl)-1-[4-(iodomethyl)cyclohexyl]-N-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]pyrazol-4-amine
• PubChem CID: 170267291
• Molecular Formula: C23H28F2IN7O
• Molecular Weight: 583.43 g/mol
• Exact Mass: 583.14
• IUPAC Name: 3-(difluoromethyl)-1-[4-(iodomethyl)cyclohexyl]-N-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]pyrazol-4-amine
• SMILES: FC(F)c1nn(C2CCC(CI)CC2)cc1NCc1cnn2ccc(N3C[C@H]4C[C@@H]3CO4)nc12
• InChI: InChI=1S/C23H28F2IN7O/c24-22(25)21-19(12-33(30-21)16-3-1-14(8-26)2-4-16)27-9-15-10-28-32-6-5-20(29-23(15)32)31-11-18-7-17(31)13-34-18/h5-6,10,12,14,16-18,22,27H,1-4,7-9,11,13H2/t14?,16?,17-,18-/m1/s1
• InChIKey: XHVMBCCQVKWUGM-XAWIXRBMSA-N
• XLogP: 4.62
• TPSA: 72.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.43
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-[4-(iodomethyl)cyclohexyl]-N-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]pyrazol-4-amine?

The IUPAC name of 3-(difluoromethyl)-1-[4-(iodomethyl)cyclohexyl]-N-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]pyrazol-4-amine (CID 170267291) is 3-(difluoromethyl)-1-[4-(iodomethyl)cyclohexyl]-N-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]pyrazol-4-amine.

What is the SMILES notation for 3-(difluoromethyl)-1-[4-(iodomethyl)cyclohexyl]-N-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]pyrazol-4-amine?

The canonical SMILES for 3-(difluoromethyl)-1-[4-(iodomethyl)cyclohexyl]-N-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]pyrazol-4-amine is FC(F)c1nn(C2CCC(CI)CC2)cc1NCc1cnn2ccc(N3C[C@H]4C[C@@H]3CO4)nc12.

What is the InChIKey of 3-(difluoromethyl)-1-[4-(iodomethyl)cyclohexyl]-N-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]pyrazol-4-amine?

The InChIKey is XHVMBCCQVKWUGM-XAWIXRBMSA-N. The full InChI is InChI=1S/C23H28F2IN7O/c24-22(25)21-19(12-33(30-21)16-3-1-14(8-26)2-4-16)27-9-15-10-28-32-6-5-20(29-23(15)32)31-11-18-7-17(31)13-34-18/h5-6,10,12,14,16-18,22,27H,1-4,7-9,11,13H2/t14?,16?,17-,18-/m1/s1.

What are the key properties of 3-(difluoromethyl)-1-[4-(iodomethyl)cyclohexyl]-N-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]pyrazol-4-amine?

3-(difluoromethyl)-1-[4-(iodomethyl)cyclohexyl]-N-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]pyrazol-4-amine has a molecular weight of 583.43 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(difluoromethyl)-1-[4-(iodomethyl)cyclohexyl]-N-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]pyrazol-4-amine is sourced from PubChem (CID 170267291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).