2,2-difluoro-2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid

C27H23F2N3O4 — CID 70856254

IUPAC2,2-difluoro-2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(C(F)(F)C(=O)O)cc3)cc2)cnn1C)c1ccccc1
InChIInChI=1S/C27H23F2N3O4/c1-17(18-6-4-3-5-7-18)36-26(35)31-24-23(16-30-32(24)2)21-10-8-19(9-11-21)20-12-14-22(15-13-20)27(28,29)25(33)34/h3-17H,1-2H3,(H,31,35)(H,33,34)/t17-/m1/s1
InChIKeyHFZMASRUPHNUCS-QGZVFWFLSA-N
MW491.49 g/mol
LogP6.24
Rot. Bonds7

About 2,2-difluoro-2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid

2,2-difluoro-2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid (PubChem CID 70856254) has the molecular formula C27H23F2N3O4 and a molecular weight of 491.49 g/mol. Its IUPAC name is 2,2-difluoro-2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid
PubChem CID70856254
Molecular FormulaC27H23F2N3O4
Molecular Weight491.49 g/mol
Exact Mass491.17
IUPAC Name2,2-difluoro-2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(C(F)(F)C(=O)O)cc3)cc2)cnn1C)c1ccccc1
InChIInChI=1S/C27H23F2N3O4/c1-17(18-6-4-3-5-7-18)36-26(35)31-24-23(16-30-32(24)2)21-10-8-19(9-11-21)20-12-14-22(15-13-20)27(28,29)25(33)34/h3-17H,1-2H3,(H,31,35)(H,33,34)/t17-/m1/s1
InChIKeyHFZMASRUPHNUCS-QGZVFWFLSA-N
XLogP6.24
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.49
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid?
The IUPAC name of 2,2-difluoro-2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid (CID 70856254) is 2,2-difluoro-2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2,2-difluoro-2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2,2-difluoro-2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid is C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(C(F)(F)C(=O)O)cc3)cc2)cnn1C)c1ccccc1.
What is the InChIKey of 2,2-difluoro-2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid?
The InChIKey is HFZMASRUPHNUCS-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H23F2N3O4/c1-17(18-6-4-3-5-7-18)36-26(35)31-24-23(16-30-32(24)2)21-10-8-19(9-11-21)20-12-14-22(15-13-20)27(28,29)25(33)34/h3-17H,1-2H3,(H,31,35)(H,33,34)/t17-/m1/s1.
What are the key properties of 2,2-difluoro-2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid?
2,2-difluoro-2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid has a molecular weight of 491.49 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 70856254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).