2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide

C30H31F2N5O3 — CID 1056555

IUPAC2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide
SMILESCOc1ccc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CN(CC(C)C)C(=O)Nc2ccc(F)cc2F)cc1
InChIInChI=1S/C30H31F2N5O3/c1-19(2)17-36(30(39)33-26-15-10-22(31)16-25(26)32)18-27(38)34-29-28(21-8-6-5-7-9-21)20(3)35-37(29)23-11-13-24(40-4)14-12-23/h5-16,19H,17-18H2,1-4H3,(H,33,39)(H,34,38)
InChIKeyKPLWGPGIMWKRGS-UHFFFAOYSA-N
MW547.61 g/mol
LogP6.26
Rot. Bonds9

About 2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide

2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide (PubChem CID 1056555) has the molecular formula C30H31F2N5O3 and a molecular weight of 547.61 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide
PubChem CID1056555
Molecular FormulaC30H31F2N5O3
Molecular Weight547.61 g/mol
Exact Mass547.24
IUPAC Name2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide
SMILESCOc1ccc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CN(CC(C)C)C(=O)Nc2ccc(F)cc2F)cc1
InChIInChI=1S/C30H31F2N5O3/c1-19(2)17-36(30(39)33-26-15-10-22(31)16-25(26)32)18-27(38)34-29-28(21-8-6-5-7-9-21)20(3)35-37(29)23-11-13-24(40-4)14-12-23/h5-16,19H,17-18H2,1-4H3,(H,33,39)(H,34,38)
InChIKeyKPLWGPGIMWKRGS-UHFFFAOYSA-N
XLogP6.26
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide?
The IUPAC name of 2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide (CID 1056555) is 2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide?
The canonical SMILES for 2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide is COc1ccc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CN(CC(C)C)C(=O)Nc2ccc(F)cc2F)cc1.
What is the InChIKey of 2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide?
The InChIKey is KPLWGPGIMWKRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N5O3/c1-19(2)17-36(30(39)33-26-15-10-22(31)16-25(26)32)18-27(38)34-29-28(21-8-6-5-7-9-21)20(3)35-37(29)23-11-13-24(40-4)14-12-23/h5-16,19H,17-18H2,1-4H3,(H,33,39)(H,34,38).
What are the key properties of 2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide?
2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide has a molecular weight of 547.61 g/mol, XLogP of 6.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 1056555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).