tert-butyl 4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]cyclohexane-1-carboxylate

C26H33ClF2N4O4 — CID 58810253

IUPACtert-butyl 4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCCCCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)C1CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H33ClF2N4O4/c1-5-6-11-33(16-9-7-15(8-10-16)25(36)37-26(2,3)4)24(35)21-14-22(32-31-21)30-23(34)17-12-19(28)20(29)13-18(17)27/h12-16H,5-11H2,1-4H3,(H2,30,31,32,34)
InChIKeyAJWGUTXJMHAKPW-UHFFFAOYSA-N
MW539.02 g/mol
LogP5.74
Rot. Bonds8

About tert-butyl 4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]cyclohexane-1-carboxylate

tert-butyl 4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 58810253) has the molecular formula C26H33ClF2N4O4 and a molecular weight of 539.02 g/mol. Its IUPAC name is tert-butyl 4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]cyclohexane-1-carboxylate
PubChem CID58810253
Molecular FormulaC26H33ClF2N4O4
Molecular Weight539.02 g/mol
Exact Mass538.22
IUPAC Nametert-butyl 4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCCCCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)C1CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H33ClF2N4O4/c1-5-6-11-33(16-9-7-15(8-10-16)25(36)37-26(2,3)4)24(35)21-14-22(32-31-21)30-23(34)17-12-19(28)20(29)13-18(17)27/h12-16H,5-11H2,1-4H3,(H2,30,31,32,34)
InChIKeyAJWGUTXJMHAKPW-UHFFFAOYSA-N
XLogP5.74
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.02
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]cyclohexane-1-carboxylate (CID 58810253) is tert-butyl 4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]cyclohexane-1-carboxylate is CCCCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)C1CCC(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]cyclohexane-1-carboxylate?
The InChIKey is AJWGUTXJMHAKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClF2N4O4/c1-5-6-11-33(16-9-7-15(8-10-16)25(36)37-26(2,3)4)24(35)21-14-22(32-31-21)30-23(34)17-12-19(28)20(29)13-18(17)27/h12-16H,5-11H2,1-4H3,(H2,30,31,32,34).
What are the key properties of tert-butyl 4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]cyclohexane-1-carboxylate?
tert-butyl 4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 539.02 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 58810253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).