5-[4-[1-cyclobutyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,7-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine

C30H32F3N7O — CID 171530464

About 5-[4-[1-cyclobutyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,7-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine

5-[4-[1-cyclobutyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,7-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine (PubChem CID 171530464) has the molecular formula C30H32F3N7O and a molecular weight of 563.63 g/mol. Its IUPAC name is 5-[4-[1-cyclobutyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,7-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine.

Molecular Properties

• Compound Name: 5-[4-[1-cyclobutyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,7-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine
• PubChem CID: 171530464
• Molecular Formula: C30H32F3N7O
• Molecular Weight: 563.63 g/mol
• Exact Mass: 563.26
• IUPAC Name: 5-[4-[1-cyclobutyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,7-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine
• SMILES: COc1ncnc(C2CC2)c1-c1nn(C)c2c1CN(c1ccc(-c3nc(C(F)(F)F)cn3C3CCC3)cc1)CC2C
• InChI: InChI=1S/C30H32F3N7O/c1-17-13-39(14-22-26(37-38(2)27(17)22)24-25(18-7-8-18)34-16-35-29(24)41-3)20-11-9-19(10-12-20)28-36-23(30(31,32)33)15-40(28)21-5-4-6-21/h9-12,15-18,21H,4-8,13-14H2,1-3H3
• InChIKey: NIJHZAFPRBENGR-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 73.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.63
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-cyclobutyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,7-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine?

The IUPAC name of 5-[4-[1-cyclobutyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,7-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine (CID 171530464) is 5-[4-[1-cyclobutyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,7-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine.

What is the SMILES notation for 5-[4-[1-cyclobutyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,7-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine?

The canonical SMILES for 5-[4-[1-cyclobutyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,7-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine is COc1ncnc(C2CC2)c1-c1nn(C)c2c1CN(c1ccc(-c3nc(C(F)(F)F)cn3C3CCC3)cc1)CC2C.

What is the InChIKey of 5-[4-[1-cyclobutyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,7-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine?

The InChIKey is NIJHZAFPRBENGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N7O/c1-17-13-39(14-22-26(37-38(2)27(17)22)24-25(18-7-8-18)34-16-35-29(24)41-3)20-11-9-19(10-12-20)28-36-23(30(31,32)33)15-40(28)21-5-4-6-21/h9-12,15-18,21H,4-8,13-14H2,1-3H3.

What are the key properties of 5-[4-[1-cyclobutyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,7-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine?

5-[4-[1-cyclobutyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,7-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine has a molecular weight of 563.63 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[1-cyclobutyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,7-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine is sourced from PubChem (CID 171530464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).