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

C23H22F2N4O3 — CID 66610130

IUPAC4-[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(-c2ccn(C3CCC(C(=O)O)CC3)n2)cc1)Nc1ccc(F)cc1F
InChIInChI=1S/C23H22F2N4O3/c24-16-5-10-21(19(25)13-16)27-23(32)26-17-6-1-14(2-7-17)20-11-12-29(28-20)18-8-3-15(4-9-18)22(30)31/h1-2,5-7,10-13,15,18H,3-4,8-9H2,(H,30,31)(H2,26,27,32)
InChIKeyXYZVMPDNMUYHCX-UHFFFAOYSA-N
MW440.45 g/mol
LogP5.29
Rot. Bonds5

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

4-[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 66610130) has the molecular formula C23H22F2N4O3 and a molecular weight of 440.45 g/mol. Its IUPAC name is 4-[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid
PubChem CID66610130
Molecular FormulaC23H22F2N4O3
Molecular Weight440.45 g/mol
Exact Mass440.17
IUPAC Name4-[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(-c2ccn(C3CCC(C(=O)O)CC3)n2)cc1)Nc1ccc(F)cc1F
InChIInChI=1S/C23H22F2N4O3/c24-16-5-10-21(19(25)13-16)27-23(32)26-17-6-1-14(2-7-17)20-11-12-29(28-20)18-8-3-15(4-9-18)22(30)31/h1-2,5-7,10-13,15,18H,3-4,8-9H2,(H,30,31)(H2,26,27,32)
InChIKeyXYZVMPDNMUYHCX-UHFFFAOYSA-N
XLogP5.29
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.45
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid (CID 66610130) is 4-[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid is O=C(Nc1ccc(-c2ccn(C3CCC(C(=O)O)CC3)n2)cc1)Nc1ccc(F)cc1F.
What is the InChIKey of 4-[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid?
The InChIKey is XYZVMPDNMUYHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O3/c24-16-5-10-21(19(25)13-16)27-23(32)26-17-6-1-14(2-7-17)20-11-12-29(28-20)18-8-3-15(4-9-18)22(30)31/h1-2,5-7,10-13,15,18H,3-4,8-9H2,(H,30,31)(H2,26,27,32).
What are the key properties of 4-[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid?
4-[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 440.45 g/mol, XLogP of 5.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66610130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).