ethyl 4-[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylate

C25H26F2N4O3 — CID 66609782

IUPACethyl 4-[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(n2ccc(-c3ccc(NC(=O)Nc4ccc(F)cc4F)cc3)n2)CC1
InChIInChI=1S/C25H26F2N4O3/c1-2-34-24(32)17-5-10-20(11-6-17)31-14-13-22(30-31)16-3-8-19(9-4-16)28-25(33)29-23-12-7-18(26)15-21(23)27/h3-4,7-9,12-15,17,20H,2,5-6,10-11H2,1H3,(H2,28,29,33)
InChIKeyVFSSNQGDHYKZOH-UHFFFAOYSA-N
MW468.50 g/mol
LogP5.77
Rot. Bonds6

About ethyl 4-[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylate

ethyl 4-[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylate (PubChem CID 66609782) has the molecular formula C25H26F2N4O3 and a molecular weight of 468.50 g/mol. Its IUPAC name is ethyl 4-[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylate
PubChem CID66609782
Molecular FormulaC25H26F2N4O3
Molecular Weight468.50 g/mol
Exact Mass468.20
IUPAC Nameethyl 4-[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(n2ccc(-c3ccc(NC(=O)Nc4ccc(F)cc4F)cc3)n2)CC1
InChIInChI=1S/C25H26F2N4O3/c1-2-34-24(32)17-5-10-20(11-6-17)31-14-13-22(30-31)16-3-8-19(9-4-16)28-25(33)29-23-12-7-18(26)15-21(23)27/h3-4,7-9,12-15,17,20H,2,5-6,10-11H2,1H3,(H2,28,29,33)
InChIKeyVFSSNQGDHYKZOH-UHFFFAOYSA-N
XLogP5.77
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.50
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 23647514
CID 23647514
CID 3391411
CID 3391411
CID 2911791
CID 2911791
CID 2857216
CID 2857216
CID 2918667
CID 2918667
CID 4361571
CID 4361571
CID 40476996
CID 40476996
CID 52946234
CID 52946234
CID 52947591
CID 52947591
CID 52949004
CID 52949004
CID 129840015
CID 129840015
CID 2913172
CID 2913172

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylate (CID 66609782) is ethyl 4-[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(n2ccc(-c3ccc(NC(=O)Nc4ccc(F)cc4F)cc3)n2)CC1.
What is the InChIKey of ethyl 4-[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylate?
The InChIKey is VFSSNQGDHYKZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O3/c1-2-34-24(32)17-5-10-20(11-6-17)31-14-13-22(30-31)16-3-8-19(9-4-16)28-25(33)29-23-12-7-18(26)15-21(23)27/h3-4,7-9,12-15,17,20H,2,5-6,10-11H2,1H3,(H2,28,29,33).
What are the key properties of ethyl 4-[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylate?
ethyl 4-[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 468.50 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 66609782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).