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

C27H33F2N5O2 — CID 1052756

IUPACN-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(CC(C)C)C(=O)Nc2ccc(F)cc2F)cc1
InChIInChI=1S/C27H33F2N5O2/c1-17(2)15-33(26(36)30-22-12-9-19(28)13-21(22)29)16-25(35)31-24-14-23(27(4,5)6)32-34(24)20-10-7-18(3)8-11-20/h7-14,17H,15-16H2,1-6H3,(H,30,36)(H,31,35)
InChIKeyUSAGHFKYUTXIKO-UHFFFAOYSA-N
MW497.59 g/mol
LogP5.89
Rot. Bonds7

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

N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide (PubChem CID 1052756) has the molecular formula C27H33F2N5O2 and a molecular weight of 497.59 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
PubChem CID1052756
Molecular FormulaC27H33F2N5O2
Molecular Weight497.59 g/mol
Exact Mass497.26
IUPAC NameN-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(CC(C)C)C(=O)Nc2ccc(F)cc2F)cc1
InChIInChI=1S/C27H33F2N5O2/c1-17(2)15-33(26(36)30-22-12-9-19(28)13-21(22)29)16-25(35)31-24-14-23(27(4,5)6)32-34(24)20-10-7-18(3)8-11-20/h7-14,17H,15-16H2,1-6H3,(H,30,36)(H,31,35)
InChIKeyUSAGHFKYUTXIKO-UHFFFAOYSA-N
XLogP5.89
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.59
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 1056523
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 42734899
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 42734072
2-[(4-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide
CID 1052755
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 1056521
N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-propylamino]acetamide
CID 5225868
2-[(3-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide
CID 1052754
N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)octanamide
CID 4214119
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[2-methylpropyl-(2-phenylsulfanylacetyl)amino]acetamide
CID 42733558
N-(1,3-ditert-butylpyrazol-5-yl)-2-[(2,4-difluorophenyl)carbamoyl-ethylamino]acetamide
CID 42733942
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-propylamino]acetamide
CID 1052675
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 4009393

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide (CID 1052756) is N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(CC(C)C)C(=O)Nc2ccc(F)cc2F)cc1.
What is the InChIKey of N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide?
The InChIKey is USAGHFKYUTXIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N5O2/c1-17(2)15-33(26(36)30-22-12-9-19(28)13-21(22)29)16-25(35)31-24-14-23(27(4,5)6)32-34(24)20-10-7-18(3)8-11-20/h7-14,17H,15-16H2,1-6H3,(H,30,36)(H,31,35).
What are the key properties of N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide?
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide has a molecular weight of 497.59 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide is sourced from PubChem (CID 1052756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).