1-[6-(methoxymethyl)-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea

C29H32F3N7O2 — CID 90169191

About 1-[6-(methoxymethyl)-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea

1-[6-(methoxymethyl)-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 90169191) has the molecular formula C29H32F3N7O2 and a molecular weight of 567.62 g/mol. Its IUPAC name is 1-[6-(methoxymethyl)-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[6-(methoxymethyl)-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 90169191
• Molecular Formula: C29H32F3N7O2
• Molecular Weight: 567.62 g/mol
• Exact Mass: 567.26
• IUPAC Name: 1-[6-(methoxymethyl)-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea
• SMILES: COCc1ccc2c(c1)C(NC(=O)Nc1c(C)c(-c3cn(C)cn3)nn1-c1ccccc1)CN(CC(F)(F)F)C2C
• InChI: InChI=1S/C29H32F3N7O2/c1-18-26(25-13-37(3)17-33-25)36-39(21-8-6-5-7-9-21)27(18)35-28(40)34-24-14-38(16-29(30,31)32)19(2)22-11-10-20(15-41-4)12-23(22)24/h5-13,17,19,24H,14-16H2,1-4H3,(H2,34,35,40)
• InChIKey: QRJNYZPGUMDQSI-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 89.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.62
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[6-(methoxymethyl)-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea?

The IUPAC name of 1-[6-(methoxymethyl)-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 90169191) is 1-[6-(methoxymethyl)-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea.

What is the SMILES notation for 1-[6-(methoxymethyl)-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea?

The canonical SMILES for 1-[6-(methoxymethyl)-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea is COCc1ccc2c(c1)C(NC(=O)Nc1c(C)c(-c3cn(C)cn3)nn1-c1ccccc1)CN(CC(F)(F)F)C2C.

What is the InChIKey of 1-[6-(methoxymethyl)-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea?

The InChIKey is QRJNYZPGUMDQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O2/c1-18-26(25-13-37(3)17-33-25)36-39(21-8-6-5-7-9-21)27(18)35-28(40)34-24-14-38(16-29(30,31)32)19(2)22-11-10-20(15-41-4)12-23(22)24/h5-13,17,19,24H,14-16H2,1-4H3,(H2,34,35,40).

What are the key properties of 1-[6-(methoxymethyl)-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea?

1-[6-(methoxymethyl)-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 567.62 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(methoxymethyl)-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 90169191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).