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

C26H29Cl2F2N5O2 — CID 4033386

IUPACN-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]acetamide
SMILESCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C26H29Cl2F2N5O2/c1-5-6-11-34(25(37)31-21-10-7-16(29)12-20(21)30)15-24(36)32-23-14-22(26(2,3)4)33-35(23)17-8-9-18(27)19(28)13-17/h7-10,12-14H,5-6,11,15H2,1-4H3,(H,31,37)(H,32,36)
InChIKeyGHOPFFDXTCVTLZ-UHFFFAOYSA-N
MW552.45 g/mol
LogP7.03
Rot. Bonds8

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

N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]acetamide (PubChem CID 4033386) has the molecular formula C26H29Cl2F2N5O2 and a molecular weight of 552.45 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]acetamide
PubChem CID4033386
Molecular FormulaC26H29Cl2F2N5O2
Molecular Weight552.45 g/mol
Exact Mass551.17
IUPAC NameN-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]acetamide
SMILESCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C26H29Cl2F2N5O2/c1-5-6-11-34(25(37)31-21-10-7-16(29)12-20(21)30)15-24(36)32-23-14-22(26(2,3)4)33-35(23)17-8-9-18(27)19(28)13-17/h7-10,12-14H,5-6,11,15H2,1-4H3,(H,31,37)(H,32,36)
InChIKeyGHOPFFDXTCVTLZ-UHFFFAOYSA-N
XLogP7.03
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.45
LogP ≤ 57.03
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-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]acetamide (CID 4033386) is N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]acetamide is CCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]acetamide?
The InChIKey is GHOPFFDXTCVTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2F2N5O2/c1-5-6-11-34(25(37)31-21-10-7-16(29)12-20(21)30)15-24(36)32-23-14-22(26(2,3)4)33-35(23)17-8-9-18(27)19(28)13-17/h7-10,12-14H,5-6,11,15H2,1-4H3,(H,31,37)(H,32,36).
What are the key properties of N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]acetamide?
N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]acetamide has a molecular weight of 552.45 g/mol, XLogP of 7.03, 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-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]acetamide is sourced from PubChem (CID 4033386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).