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

C33H37F2N7O2 — CID 68636279

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

1-[3-(1,3-difluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-methyl-6-[4-(2-methylbenzoyl)piperazin-1-yl]-3-pyridinyl]urea (PubChem CID 68636279) has the molecular formula C33H37F2N7O2 and a molecular weight of 601.70 g/mol. Its IUPAC name is 1-[3-(1,3-difluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-methyl-6-[4-(2-methylbenzoyl)piperazin-1-yl]-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[3-(1,3-difluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-methyl-6-[4-(2-methylbenzoyl)piperazin-1-yl]-3-pyridinyl]urea
• PubChem CID: 68636279
• Molecular Formula: C33H37F2N7O2
• Molecular Weight: 601.70 g/mol
• Exact Mass: 601.30
• IUPAC Name: 1-[3-(1,3-difluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-methyl-6-[4-(2-methylbenzoyl)piperazin-1-yl]-3-pyridinyl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(CF)CF)cc2NC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)nc2C)cc1
• InChI: InChI=1S/C33H37F2N7O2/c1-22-9-11-25(12-10-22)42-30(19-28(39-42)33(4,20-34)21-35)38-32(44)37-27-13-14-29(36-24(27)3)40-15-17-41(18-16-40)31(43)26-8-6-5-7-23(26)2/h5-14,19H,15-18,20-21H2,1-4H3,(H2,37,38,44)
• InChIKey: MHYBZLDWZPBHLH-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 95.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.70
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[3-(1,3-difluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-methyl-6-[4-(2-methylbenzoyl)piperazin-1-yl]-3-pyridinyl]urea (CID 68636279) is 1-[3-(1,3-difluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-methyl-6-[4-(2-methylbenzoyl)piperazin-1-yl]-3-pyridinyl]urea.

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

The canonical SMILES for 1-[3-(1,3-difluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-methyl-6-[4-(2-methylbenzoyl)piperazin-1-yl]-3-pyridinyl]urea is Cc1ccc(-n2nc(C(C)(CF)CF)cc2NC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)nc2C)cc1.

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

The InChIKey is MHYBZLDWZPBHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F2N7O2/c1-22-9-11-25(12-10-22)42-30(19-28(39-42)33(4,20-34)21-35)38-32(44)37-27-13-14-29(36-24(27)3)40-15-17-41(18-16-40)31(43)26-8-6-5-7-23(26)2/h5-14,19H,15-18,20-21H2,1-4H3,(H2,37,38,44).

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

1-[3-(1,3-difluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-methyl-6-[4-(2-methylbenzoyl)piperazin-1-yl]-3-pyridinyl]urea has a molecular weight of 601.70 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1,3-difluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-methyl-6-[4-(2-methylbenzoyl)piperazin-1-yl]-3-pyridinyl]urea is sourced from PubChem (CID 68636279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).