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

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

1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (PubChem CID 171530600) has the molecular formula C32H30F3N7O and a molecular weight of 585.63 g/mol. Its IUPAC name is 1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name	1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
PubChem CID	171530600
Molecular Formula	C32H30F3N7O
Molecular Weight	585.63 g/mol
Exact Mass	585.25
IUPAC Name	1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILES	COc1ncnc(C2CC2)c1-c1nn(Cc2ccccc2)c2c1CN(c1ccc(-c3nc(C(F)(F)F)cn3C)cc1)CC2
InChI	InChI=1S/C32H30F3N7O/c1-40-18-26(32(33,34)35)38-30(40)22-10-12-23(13-11-22)41-15-14-25-24(17-41)29(39-42(25)16-20-6-4-3-5-7-20)27-28(21-8-9-21)36-19-37-31(27)43-2/h3-7,10-13,18-19,21H,8-9,14-17H2,1-2H3
InChIKey	NIPVHWMNTDBAGT-UHFFFAOYSA-N
XLogP	6.26
TPSA	73.89 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.63
LogP ≤ 5	6.26
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'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (CID 171530600) is 1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.

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

The canonical SMILES for 1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is COc1ncnc(C2CC2)c1-c1nn(Cc2ccccc2)c2c1CN(c1ccc(-c3nc(C(F)(F)F)cn3C)cc1)CC2.

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

The InChIKey is NIPVHWMNTDBAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N7O/c1-40-18-26(32(33,34)35)38-30(40)22-10-12-23(13-11-22)41-15-14-25-24(17-41)29(39-42(25)16-20-6-4-3-5-7-20)27-28(21-8-9-21)36-19-37-31(27)43-2/h3-7,10-13,18-19,21H,8-9,14-17H2,1-2H3.

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

1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine has a molecular weight of 585.63 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 171530600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).