1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[2-(trifluoromethyl)-1,6-naphthyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea

C37H38F3N7O2 — CID 68824675

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[2-(trifluoromethyl)-1,6-naphthyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[2-(trifluoromethyl)-1,6-naphthyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea (PubChem CID 68824675) has the molecular formula C37H38F3N7O2 and a molecular weight of 669.75 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[2-(trifluoromethyl)-1,6-naphthyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[2-(trifluoromethyl)-1,6-naphthyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea
• PubChem CID: 68824675
• Molecular Formula: C37H38F3N7O2
• Molecular Weight: 669.75 g/mol
• Exact Mass: 669.30
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[2-(trifluoromethyl)-1,6-naphthyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CC3CCN(C(=O)c4cc5cnccc5nc4C(F)(F)F)CC3)cc2)cc1
• InChI: InChI=1S/C37H38F3N7O2/c1-23-5-11-28(12-6-23)47-32(21-31(45-47)36(2,3)4)44-35(49)42-27-9-7-24(8-10-27)19-25-14-17-46(18-15-25)34(48)29-20-26-22-41-16-13-30(26)43-33(29)37(38,39)40/h5-13,16,20-22,25H,14-15,17-19H2,1-4H3,(H2,42,44,49)
• InChIKey: LHTJORRTFQDXHZ-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 105.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.75
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[2-(trifluoromethyl)-1,6-naphthyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[2-(trifluoromethyl)-1,6-naphthyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea (CID 68824675) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[2-(trifluoromethyl)-1,6-naphthyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[2-(trifluoromethyl)-1,6-naphthyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[2-(trifluoromethyl)-1,6-naphthyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CC3CCN(C(=O)c4cc5cnccc5nc4C(F)(F)F)CC3)cc2)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[2-(trifluoromethyl)-1,6-naphthyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea?

The InChIKey is LHTJORRTFQDXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F3N7O2/c1-23-5-11-28(12-6-23)47-32(21-31(45-47)36(2,3)4)44-35(49)42-27-9-7-24(8-10-27)19-25-14-17-46(18-15-25)34(48)29-20-26-22-41-16-13-30(26)43-33(29)37(38,39)40/h5-13,16,20-22,25H,14-15,17-19H2,1-4H3,(H2,42,44,49).

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[2-(trifluoromethyl)-1,6-naphthyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[2-(trifluoromethyl)-1,6-naphthyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea has a molecular weight of 669.75 g/mol, XLogP of 8.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[2-(trifluoromethyl)-1,6-naphthyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea is sourced from PubChem (CID 68824675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).