N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide

C27H34FN5O3 — CID 4027755

IUPACN-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
SMILESCOCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1C)C(=O)Nc1ccccc1F
InChIInChI=1S/C27H34FN5O3/c1-18-11-12-22(19(2)15-18)33-24(16-23(31-33)27(3,4)5)30-25(34)17-32(13-14-36-6)26(35)29-21-10-8-7-9-20(21)28/h7-12,15-16H,13-14,17H2,1-6H3,(H,29,35)(H,30,34)
InChIKeyKSDQWGUZZWALJQ-UHFFFAOYSA-N
MW495.60 g/mol
LogP5.04
Rot. Bonds8

About N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide

N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide (PubChem CID 4027755) has the molecular formula C27H34FN5O3 and a molecular weight of 495.60 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
PubChem CID4027755
Molecular FormulaC27H34FN5O3
Molecular Weight495.60 g/mol
Exact Mass495.26
IUPAC NameN-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
SMILESCOCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1C)C(=O)Nc1ccccc1F
InChIInChI=1S/C27H34FN5O3/c1-18-11-12-22(19(2)15-18)33-24(16-23(31-33)27(3,4)5)30-25(34)17-32(13-14-36-6)26(35)29-21-10-8-7-9-20(21)28/h7-12,15-16H,13-14,17H2,1-6H3,(H,29,35)(H,30,34)
InChIKeyKSDQWGUZZWALJQ-UHFFFAOYSA-N
XLogP5.04
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide (CID 4027755) is N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide is COCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1C)C(=O)Nc1ccccc1F.
What is the InChIKey of N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide?
The InChIKey is KSDQWGUZZWALJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O3/c1-18-11-12-22(19(2)15-18)33-24(16-23(31-33)27(3,4)5)30-25(34)17-32(13-14-36-6)26(35)29-21-10-8-7-9-20(21)28/h7-12,15-16H,13-14,17H2,1-6H3,(H,29,35)(H,30,34).
What are the key properties of N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide?
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide has a molecular weight of 495.60 g/mol, XLogP of 5.04, 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-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide is sourced from PubChem (CID 4027755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).