2-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]-2,2-difluoroacetic acid

C27H22ClF2N3O4 — CID 70819342

IUPAC2-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]-2,2-difluoroacetic acid
SMILESCC(OC(=O)Nc1c(-c2ccc(-c3ccc(C(F)(F)C(=O)O)cc3)cc2)cnn1C)c1ccccc1Cl
InChIInChI=1S/C27H22ClF2N3O4/c1-16(21-5-3-4-6-23(21)28)37-26(36)32-24-22(15-31-33(24)2)19-9-7-17(8-10-19)18-11-13-20(14-12-18)27(29,30)25(34)35/h3-16H,1-2H3,(H,32,36)(H,34,35)
InChIKeyWSLIWQMUQYIFGR-UHFFFAOYSA-N
MW525.94 g/mol
LogP6.89
Rot. Bonds7

About 2-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]-2,2-difluoroacetic acid

2-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]-2,2-difluoroacetic acid (PubChem CID 70819342) has the molecular formula C27H22ClF2N3O4 and a molecular weight of 525.94 g/mol. Its IUPAC name is 2-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]-2,2-difluoroacetic acid
PubChem CID70819342
Molecular FormulaC27H22ClF2N3O4
Molecular Weight525.94 g/mol
Exact Mass525.13
IUPAC Name2-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]-2,2-difluoroacetic acid
SMILESCC(OC(=O)Nc1c(-c2ccc(-c3ccc(C(F)(F)C(=O)O)cc3)cc2)cnn1C)c1ccccc1Cl
InChIInChI=1S/C27H22ClF2N3O4/c1-16(21-5-3-4-6-23(21)28)37-26(36)32-24-22(15-31-33(24)2)19-9-7-17(8-10-19)18-11-13-20(14-12-18)27(29,30)25(34)35/h3-16H,1-2H3,(H,32,36)(H,34,35)
InChIKeyWSLIWQMUQYIFGR-UHFFFAOYSA-N
XLogP6.89
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.94
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]-2,2-difluoroacetic acid?
The IUPAC name of 2-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]-2,2-difluoroacetic acid (CID 70819342) is 2-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]-2,2-difluoroacetic acid is CC(OC(=O)Nc1c(-c2ccc(-c3ccc(C(F)(F)C(=O)O)cc3)cc2)cnn1C)c1ccccc1Cl.
What is the InChIKey of 2-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]-2,2-difluoroacetic acid?
The InChIKey is WSLIWQMUQYIFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF2N3O4/c1-16(21-5-3-4-6-23(21)28)37-26(36)32-24-22(15-31-33(24)2)19-9-7-17(8-10-19)18-11-13-20(14-12-18)27(29,30)25(34)35/h3-16H,1-2H3,(H,32,36)(H,34,35).
What are the key properties of 2-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]-2,2-difluoroacetic acid?
2-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]-2,2-difluoroacetic acid has a molecular weight of 525.94 g/mol, XLogP of 6.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]-2,2-difluoroacetic acid is sourced from PubChem (CID 70819342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).