2-[4-[4-[5-[1-(2-chloro-4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]cyclohexyl]acetic acid

C27H29ClFN3O4 — CID 70819429

IUPAC2-[4-[4-[5-[1-(2-chloro-4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]cyclohexyl]acetic acid
SMILESCC(OC(=O)Nc1c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)cnn1C)c1ccc(F)cc1Cl
InChIInChI=1S/C27H29ClFN3O4/c1-16(22-12-11-21(29)14-24(22)28)36-27(35)31-26-23(15-30-32(26)2)20-9-7-19(8-10-20)18-5-3-17(4-6-18)13-25(33)34/h7-12,14-18H,3-6,13H2,1-2H3,(H,31,35)(H,33,34)
InChIKeyAQPACMGYMDIFMG-UHFFFAOYSA-N
MW514.00 g/mol
LogP6.94
Rot. Bonds7

About 2-[4-[4-[5-[1-(2-chloro-4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[5-[1-(2-chloro-4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 70819429) has the molecular formula C27H29ClFN3O4 and a molecular weight of 514.00 g/mol. Its IUPAC name is 2-[4-[4-[5-[1-(2-chloro-4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[5-[1-(2-chloro-4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]cyclohexyl]acetic acid
PubChem CID70819429
Molecular FormulaC27H29ClFN3O4
Molecular Weight514.00 g/mol
Exact Mass513.18
IUPAC Name2-[4-[4-[5-[1-(2-chloro-4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]cyclohexyl]acetic acid
SMILESCC(OC(=O)Nc1c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)cnn1C)c1ccc(F)cc1Cl
InChIInChI=1S/C27H29ClFN3O4/c1-16(22-12-11-21(29)14-24(22)28)36-27(35)31-26-23(15-30-32(26)2)20-9-7-19(8-10-20)18-5-3-17(4-6-18)13-25(33)34/h7-12,14-18H,3-6,13H2,1-2H3,(H,31,35)(H,33,34)
InChIKeyAQPACMGYMDIFMG-UHFFFAOYSA-N
XLogP6.94
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.00
LogP ≤ 56.94
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-chloro-4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[5-[1-(2-chloro-4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]cyclohexyl]acetic acid (CID 70819429) is 2-[4-[4-[5-[1-(2-chloro-4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[5-[1-(2-chloro-4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[5-[1-(2-chloro-4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]cyclohexyl]acetic acid is CC(OC(=O)Nc1c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)cnn1C)c1ccc(F)cc1Cl.
What is the InChIKey of 2-[4-[4-[5-[1-(2-chloro-4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is AQPACMGYMDIFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN3O4/c1-16(22-12-11-21(29)14-24(22)28)36-27(35)31-26-23(15-30-32(26)2)20-9-7-19(8-10-20)18-5-3-17(4-6-18)13-25(33)34/h7-12,14-18H,3-6,13H2,1-2H3,(H,31,35)(H,33,34).
What are the key properties of 2-[4-[4-[5-[1-(2-chloro-4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[5-[1-(2-chloro-4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 514.00 g/mol, XLogP of 6.94, 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-chloro-4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 70819429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).