1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid

C28H22ClF2N3O4 — CID 90401425

IUPAC1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1c(F)cnn1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2F)cc1)c1ccccc1Cl
InChIInChI=1S/C28H22ClF2N3O4/c1-16(20-4-2-3-5-22(20)29)38-27(37)33-25-24(31)15-32-34(25)19-9-6-17(7-10-19)21-11-8-18(14-23(21)30)28(12-13-28)26(35)36/h2-11,14-16H,12-13H2,1H3,(H,33,37)(H,35,36)
InChIKeyXVNWTGXJZLFDKA-UHFFFAOYSA-N
MW537.95 g/mol
LogP6.90
Rot. Bonds7

About 1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid (PubChem CID 90401425) has the molecular formula C28H22ClF2N3O4 and a molecular weight of 537.95 g/mol. Its IUPAC name is 1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
PubChem CID90401425
Molecular FormulaC28H22ClF2N3O4
Molecular Weight537.95 g/mol
Exact Mass537.13
IUPAC Name1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1c(F)cnn1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2F)cc1)c1ccccc1Cl
InChIInChI=1S/C28H22ClF2N3O4/c1-16(20-4-2-3-5-22(20)29)38-27(37)33-25-24(31)15-32-34(25)19-9-6-17(7-10-19)21-11-8-18(14-23(21)30)28(12-13-28)26(35)36/h2-11,14-16H,12-13H2,1H3,(H,33,37)(H,35,36)
InChIKeyXVNWTGXJZLFDKA-UHFFFAOYSA-N
XLogP6.90
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.95
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid (CID 90401425) is 1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1c(F)cnn1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2F)cc1)c1ccccc1Cl.
What is the InChIKey of 1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid?
The InChIKey is XVNWTGXJZLFDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF2N3O4/c1-16(20-4-2-3-5-22(20)29)38-27(37)33-25-24(31)15-32-34(25)19-9-6-17(7-10-19)21-11-8-18(14-23(21)30)28(12-13-28)26(35)36/h2-11,14-16H,12-13H2,1H3,(H,33,37)(H,35,36).
What are the key properties of 1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid has a molecular weight of 537.95 g/mol, XLogP of 6.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90401425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).