N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide

C26H29Cl2FN4O2 — CID 5137834

IUPACN-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H29Cl2FN4O2/c1-16(2)14-32(25(35)17-6-8-18(29)9-7-17)15-24(34)30-23-13-22(26(3,4)5)31-33(23)19-10-11-20(27)21(28)12-19/h6-13,16H,14-15H2,1-5H3,(H,30,34)
InChIKeyOSMSSLMWXVOAGK-UHFFFAOYSA-N
MW519.45 g/mol
LogP6.35
Rot. Bonds7

About N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide

N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide (PubChem CID 5137834) has the molecular formula C26H29Cl2FN4O2 and a molecular weight of 519.45 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound NameN-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide
PubChem CID5137834
Molecular FormulaC26H29Cl2FN4O2
Molecular Weight519.45 g/mol
Exact Mass518.17
IUPAC NameN-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H29Cl2FN4O2/c1-16(2)14-32(25(35)17-6-8-18(29)9-7-17)15-24(34)30-23-13-22(26(3,4)5)31-33(23)19-10-11-20(27)21(28)12-19/h6-13,16H,14-15H2,1-5H3,(H,30,34)
InChIKeyOSMSSLMWXVOAGK-UHFFFAOYSA-N
XLogP6.35
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.45
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 42733461
N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)propanamide
CID 42733455
N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)pentanamide
CID 3884573
N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-fluoro-N-(2-methylpropyl)benzamide
CID 42734682
N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(4-methoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 3988030
4-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 1052179
N-benzyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylpropanamide
CID 4556601
4-bromo-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 4652701
N-[2-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-(trifluoromethyl)benzamide
CID 42733451
N-butyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)acetamide
CID 4279988
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)benzamide
CID 3434063
N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylbutanamide
CID 42732791

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide?
The IUPAC name of N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide (CID 5137834) is N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide.
What is the SMILES notation for N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide?
The canonical SMILES for N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide is CC(C)CN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide?
The InChIKey is OSMSSLMWXVOAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2FN4O2/c1-16(2)14-32(25(35)17-6-8-18(29)9-7-17)15-24(34)30-23-13-22(26(3,4)5)31-33(23)19-10-11-20(27)21(28)12-19/h6-13,16H,14-15H2,1-5H3,(H,30,34).
What are the key properties of N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide?
N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide has a molecular weight of 519.45 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 5137834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).