2-[benzyl-[(3,4-difluorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide

C30H31F2N5O2 — CID 1056398

About 2-[benzyl-[(3,4-difluorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide

2-[benzyl-[(3,4-difluorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide (PubChem CID 1056398) has the molecular formula C30H31F2N5O2 and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-[benzyl-[(3,4-difluorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[benzyl-[(3,4-difluorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide
• PubChem CID: 1056398
• Molecular Formula: C30H31F2N5O2
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.24
• IUPAC Name: 2-[benzyl-[(3,4-difluorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(Cc2ccccc2)C(=O)Nc2ccc(F)c(F)c2)cc1
• InChI: InChI=1S/C30H31F2N5O2/c1-20-10-13-23(14-11-20)37-27(17-26(35-37)30(2,3)4)34-28(38)19-36(18-21-8-6-5-7-9-21)29(39)33-22-12-15-24(31)25(32)16-22/h5-17H,18-19H2,1-4H3,(H,33,39)(H,34,38)
• InChIKey: LCKLPCSPZIZUHV-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(3,4-difluorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide?

The IUPAC name of 2-[benzyl-[(3,4-difluorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide (CID 1056398) is 2-[benzyl-[(3,4-difluorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide.

What is the SMILES notation for 2-[benzyl-[(3,4-difluorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide?

The canonical SMILES for 2-[benzyl-[(3,4-difluorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(Cc2ccccc2)C(=O)Nc2ccc(F)c(F)c2)cc1.

What is the InChIKey of 2-[benzyl-[(3,4-difluorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide?

The InChIKey is LCKLPCSPZIZUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N5O2/c1-20-10-13-23(14-11-20)37-27(17-26(35-37)30(2,3)4)34-28(38)19-36(18-21-8-6-5-7-9-21)29(39)33-22-12-15-24(31)25(32)16-22/h5-17H,18-19H2,1-4H3,(H,33,39)(H,34,38).

What are the key properties of 2-[benzyl-[(3,4-difluorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide?

2-[benzyl-[(3,4-difluorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide has a molecular weight of 531.61 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[(3,4-difluorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 1056398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).