2-[(2,4-dimethoxyphenyl)carbamoyl-(3-methylbutyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide

C31H34FN5O4 — CID 3891132

IUPAC2-[(2,4-dimethoxyphenyl)carbamoyl-(3-methylbutyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
SMILESCOc1ccc(NC(=O)N(CCC(C)C)CC(=O)Nc2cc(-c3ccccc3)nn2-c2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C31H34FN5O4/c1-21(2)16-17-36(31(39)33-26-15-14-25(40-3)18-28(26)41-4)20-30(38)34-29-19-27(22-8-6-5-7-9-22)35-37(29)24-12-10-23(32)11-13-24/h5-15,18-19,21H,16-17,20H2,1-4H3,(H,33,39)(H,34,38)
InChIKeyZRYUKBBTFLJECH-UHFFFAOYSA-N
MW559.64 g/mol
LogP6.21
Rot. Bonds11

About 2-[(2,4-dimethoxyphenyl)carbamoyl-(3-methylbutyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide

2-[(2,4-dimethoxyphenyl)carbamoyl-(3-methylbutyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide (PubChem CID 3891132) has the molecular formula C31H34FN5O4 and a molecular weight of 559.64 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)carbamoyl-(3-methylbutyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[(2,4-dimethoxyphenyl)carbamoyl-(3-methylbutyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
PubChem CID3891132
Molecular FormulaC31H34FN5O4
Molecular Weight559.64 g/mol
Exact Mass559.26
IUPAC Name2-[(2,4-dimethoxyphenyl)carbamoyl-(3-methylbutyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
SMILESCOc1ccc(NC(=O)N(CCC(C)C)CC(=O)Nc2cc(-c3ccccc3)nn2-c2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C31H34FN5O4/c1-21(2)16-17-36(31(39)33-26-15-14-25(40-3)18-28(26)41-4)20-30(38)34-29-19-27(22-8-6-5-7-9-22)35-37(29)24-12-10-23(32)11-13-24/h5-15,18-19,21H,16-17,20H2,1-4H3,(H,33,39)(H,34,38)
InChIKeyZRYUKBBTFLJECH-UHFFFAOYSA-N
XLogP6.21
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.64
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[3-methylbutyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 3544290
N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-methyl-N-(3-methylbutyl)butanamide
CID 3972120
N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide
CID 42732655
N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide
CID 1062358
2-[(2-ethoxyphenyl)carbamoyl-propylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 3686030
2-[butyl-[(2-ethoxyphenyl)carbamoyl]amino]-N-[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]acetamide
CID 42658179
N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[2-methylpropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 4587676
N-[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-2-[ethyl-[(2-methoxyphenyl)carbamoyl]amino]acetamide
CID 1062155
3-methoxy-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 42731959
2-[(2,3-dimethylphenyl)carbamoyl-propylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 5040656
N-ethyl-2,4-dimethoxy-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 1062184
N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide
CID 1052092

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)carbamoyl-(3-methylbutyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide?
The IUPAC name of 2-[(2,4-dimethoxyphenyl)carbamoyl-(3-methylbutyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide (CID 3891132) is 2-[(2,4-dimethoxyphenyl)carbamoyl-(3-methylbutyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)carbamoyl-(3-methylbutyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide?
The canonical SMILES for 2-[(2,4-dimethoxyphenyl)carbamoyl-(3-methylbutyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide is COc1ccc(NC(=O)N(CCC(C)C)CC(=O)Nc2cc(-c3ccccc3)nn2-c2ccc(F)cc2)c(OC)c1.
What is the InChIKey of 2-[(2,4-dimethoxyphenyl)carbamoyl-(3-methylbutyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide?
The InChIKey is ZRYUKBBTFLJECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O4/c1-21(2)16-17-36(31(39)33-26-15-14-25(40-3)18-28(26)41-4)20-30(38)34-29-19-27(22-8-6-5-7-9-22)35-37(29)24-12-10-23(32)11-13-24/h5-15,18-19,21H,16-17,20H2,1-4H3,(H,33,39)(H,34,38).
What are the key properties of 2-[(2,4-dimethoxyphenyl)carbamoyl-(3-methylbutyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide?
2-[(2,4-dimethoxyphenyl)carbamoyl-(3-methylbutyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide has a molecular weight of 559.64 g/mol, XLogP of 6.21, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxyphenyl)carbamoyl-(3-methylbutyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 3891132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).