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

C26H30ClF2N5O2 — CID 3552505

IUPACN-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[butyl-[(3,4-difluorophenyl)carbamoyl]amino]acetamide
SMILESCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C26H30ClF2N5O2/c1-5-6-13-33(25(36)30-18-9-12-20(28)21(29)14-18)16-24(35)31-23-15-22(26(2,3)4)32-34(23)19-10-7-17(27)8-11-19/h7-12,14-15H,5-6,13,16H2,1-4H3,(H,30,36)(H,31,35)
InChIKeyZPUSMXFOQIRGAF-UHFFFAOYSA-N
MW518.01 g/mol
LogP6.37
Rot. Bonds8

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

N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[butyl-[(3,4-difluorophenyl)carbamoyl]amino]acetamide (PubChem CID 3552505) has the molecular formula C26H30ClF2N5O2 and a molecular weight of 518.01 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[butyl-[(3,4-difluorophenyl)carbamoyl]amino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[butyl-[(3,4-difluorophenyl)carbamoyl]amino]acetamide
PubChem CID3552505
Molecular FormulaC26H30ClF2N5O2
Molecular Weight518.01 g/mol
Exact Mass517.21
IUPAC NameN-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[butyl-[(3,4-difluorophenyl)carbamoyl]amino]acetamide
SMILESCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C26H30ClF2N5O2/c1-5-6-13-33(25(36)30-18-9-12-20(28)21(29)14-18)16-24(35)31-23-15-22(26(2,3)4)32-34(23)19-10-7-17(27)8-11-19/h7-12,14-15H,5-6,13,16H2,1-4H3,(H,30,36)(H,31,35)
InChIKeyZPUSMXFOQIRGAF-UHFFFAOYSA-N
XLogP6.37
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.01
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[butyl-[(3,4-difluorophenyl)carbamoyl]amino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[butyl-[(3,4-difluorophenyl)carbamoyl]amino]acetamide (CID 3552505) is N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[butyl-[(3,4-difluorophenyl)carbamoyl]amino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[butyl-[(3,4-difluorophenyl)carbamoyl]amino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[butyl-[(3,4-difluorophenyl)carbamoyl]amino]acetamide is CCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1)C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[butyl-[(3,4-difluorophenyl)carbamoyl]amino]acetamide?
The InChIKey is ZPUSMXFOQIRGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF2N5O2/c1-5-6-13-33(25(36)30-18-9-12-20(28)21(29)14-18)16-24(35)31-23-15-22(26(2,3)4)32-34(23)19-10-7-17(27)8-11-19/h7-12,14-15H,5-6,13,16H2,1-4H3,(H,30,36)(H,31,35).
What are the key properties of N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[butyl-[(3,4-difluorophenyl)carbamoyl]amino]acetamide?
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[butyl-[(3,4-difluorophenyl)carbamoyl]amino]acetamide has a molecular weight of 518.01 g/mol, XLogP of 6.37, 8 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-chlorophenyl)pyrazol-5-yl]-2-[butyl-[(3,4-difluorophenyl)carbamoyl]amino]acetamide is sourced from PubChem (CID 3552505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).