1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-methyl-3-pyridinyl]-3-[3-(1-fluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea

C32H34F3N7O2 — CID 59134444

About 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-methyl-3-pyridinyl]-3-[3-(1-fluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea

1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-methyl-3-pyridinyl]-3-[3-(1-fluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea (PubChem CID 59134444) has the molecular formula C32H34F3N7O2 and a molecular weight of 605.67 g/mol. Its IUPAC name is 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-methyl-3-pyridinyl]-3-[3-(1-fluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-methyl-3-pyridinyl]-3-[3-(1-fluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea
• PubChem CID: 59134444
• Molecular Formula: C32H34F3N7O2
• Molecular Weight: 605.67 g/mol
• Exact Mass: 605.27
• IUPAC Name: 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-methyl-3-pyridinyl]-3-[3-(1-fluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)CF)cc2NC(=O)Nc2cnc(N3CCN(C(=O)c4c(F)cccc4F)CC3)c(C)c2)cc1
• InChI: InChI=1S/C32H34F3N7O2/c1-20-8-10-23(11-9-20)42-27(17-26(39-42)32(3,4)19-33)38-31(44)37-22-16-21(2)29(36-18-22)40-12-14-41(15-13-40)30(43)28-24(34)6-5-7-25(28)35/h5-11,16-18H,12-15,19H2,1-4H3,(H2,37,38,44)
• InChIKey: PAHPKDHZMUYZNX-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 95.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.67
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-methyl-3-pyridinyl]-3-[3-(1-fluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea?

The IUPAC name of 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-methyl-3-pyridinyl]-3-[3-(1-fluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea (CID 59134444) is 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-methyl-3-pyridinyl]-3-[3-(1-fluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea.

What is the SMILES notation for 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-methyl-3-pyridinyl]-3-[3-(1-fluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea?

The canonical SMILES for 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-methyl-3-pyridinyl]-3-[3-(1-fluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea is Cc1ccc(-n2nc(C(C)(C)CF)cc2NC(=O)Nc2cnc(N3CCN(C(=O)c4c(F)cccc4F)CC3)c(C)c2)cc1.

What is the InChIKey of 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-methyl-3-pyridinyl]-3-[3-(1-fluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea?

The InChIKey is PAHPKDHZMUYZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N7O2/c1-20-8-10-23(11-9-20)42-27(17-26(39-42)32(3,4)19-33)38-31(44)37-22-16-21(2)29(36-18-22)40-12-14-41(15-13-40)30(43)28-24(34)6-5-7-25(28)35/h5-11,16-18H,12-15,19H2,1-4H3,(H2,37,38,44).

What are the key properties of 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-methyl-3-pyridinyl]-3-[3-(1-fluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea?

1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-methyl-3-pyridinyl]-3-[3-(1-fluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea has a molecular weight of 605.67 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-methyl-3-pyridinyl]-3-[3-(1-fluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 59134444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).