N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-(dimethylamino)ethyl-[(2-fluorophenyl)carbamoyl]amino]acetamide

C27H35FN6O2 — CID 42735948

IUPACN-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-(dimethylamino)ethyl-[(2-fluorophenyl)carbamoyl]amino]acetamide
SMILESCc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)CN(CCN(C)C)C(=O)Nc1ccccc1F
InChIInChI=1S/C27H35FN6O2/c1-19-11-7-10-14-22(19)34-24(17-23(31-34)27(2,3)4)30-25(35)18-33(16-15-32(5)6)26(36)29-21-13-9-8-12-20(21)28/h7-14,17H,15-16,18H2,1-6H3,(H,29,36)(H,30,35)
InChIKeyZUSVJQPIZAAZCA-UHFFFAOYSA-N
MW494.62 g/mol
LogP4.65
Rot. Bonds8

About N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-(dimethylamino)ethyl-[(2-fluorophenyl)carbamoyl]amino]acetamide

N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-(dimethylamino)ethyl-[(2-fluorophenyl)carbamoyl]amino]acetamide (PubChem CID 42735948) has the molecular formula C27H35FN6O2 and a molecular weight of 494.62 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-(dimethylamino)ethyl-[(2-fluorophenyl)carbamoyl]amino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-(dimethylamino)ethyl-[(2-fluorophenyl)carbamoyl]amino]acetamide
PubChem CID42735948
Molecular FormulaC27H35FN6O2
Molecular Weight494.62 g/mol
Exact Mass494.28
IUPAC NameN-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-(dimethylamino)ethyl-[(2-fluorophenyl)carbamoyl]amino]acetamide
SMILESCc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)CN(CCN(C)C)C(=O)Nc1ccccc1F
InChIInChI=1S/C27H35FN6O2/c1-19-11-7-10-14-22(19)34-24(17-23(31-34)27(2,3)4)30-25(35)18-33(16-15-32(5)6)26(36)29-21-13-9-8-12-20(21)28/h7-14,17H,15-16,18H2,1-6H3,(H,29,36)(H,30,35)
InChIKeyZUSVJQPIZAAZCA-UHFFFAOYSA-N
XLogP4.65
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-propylamino]acetamide
CID 1052675
N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-propylamino]acetamide
CID 1062280
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-(2-methylphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide
CID 4008723
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[butyl(naphthalen-1-ylcarbamoyl)amino]acetamide
CID 3980221
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-propylamino]acetamide
CID 3574725
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide
CID 42735561
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[methyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 42735904
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide
CID 4024173
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 5106390
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-ethylphenyl)carbamoyl-propylamino]acetamide
CID 3575002
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[(2-methylphenyl)carbamoyl]amino]acetamide
CID 3642057

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-(dimethylamino)ethyl-[(2-fluorophenyl)carbamoyl]amino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-(dimethylamino)ethyl-[(2-fluorophenyl)carbamoyl]amino]acetamide (CID 42735948) is N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-(dimethylamino)ethyl-[(2-fluorophenyl)carbamoyl]amino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-(dimethylamino)ethyl-[(2-fluorophenyl)carbamoyl]amino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-(dimethylamino)ethyl-[(2-fluorophenyl)carbamoyl]amino]acetamide is Cc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)CN(CCN(C)C)C(=O)Nc1ccccc1F.
What is the InChIKey of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-(dimethylamino)ethyl-[(2-fluorophenyl)carbamoyl]amino]acetamide?
The InChIKey is ZUSVJQPIZAAZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6O2/c1-19-11-7-10-14-22(19)34-24(17-23(31-34)27(2,3)4)30-25(35)18-33(16-15-32(5)6)26(36)29-21-13-9-8-12-20(21)28/h7-14,17H,15-16,18H2,1-6H3,(H,29,36)(H,30,35).
What are the key properties of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-(dimethylamino)ethyl-[(2-fluorophenyl)carbamoyl]amino]acetamide?
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-(dimethylamino)ethyl-[(2-fluorophenyl)carbamoyl]amino]acetamide has a molecular weight of 494.62 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-(dimethylamino)ethyl-[(2-fluorophenyl)carbamoyl]amino]acetamide is sourced from PubChem (CID 42735948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).