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

C27H21ClF2N4O4 — CID 172775591

IUPAC1-[4-[5-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoropyrazol-1-yl]-2-pyridinyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1cc(F)nn1-c1ccc(-c2ccc(C3(C(=O)O)CC3)c(F)c2)nc1)c1ccccc1Cl
InChIInChI=1S/C27H21ClF2N4O4/c1-15(18-4-2-3-5-20(18)28)38-26(37)32-24-13-23(30)33-34(24)17-7-9-22(31-14-17)16-6-8-19(21(29)12-16)27(10-11-27)25(35)36/h2-9,12-15H,10-11H2,1H3,(H,32,37)(H,35,36)
InChIKeyNNXGZPJCXQLGGU-UHFFFAOYSA-N
MW538.94 g/mol
LogP6.29
Rot. Bonds7

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

1-[4-[5-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoropyrazol-1-yl]-2-pyridinyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid (PubChem CID 172775591) has the molecular formula C27H21ClF2N4O4 and a molecular weight of 538.94 g/mol. Its IUPAC name is 1-[4-[5-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoropyrazol-1-yl]-2-pyridinyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[5-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoropyrazol-1-yl]-2-pyridinyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid
PubChem CID172775591
Molecular FormulaC27H21ClF2N4O4
Molecular Weight538.94 g/mol
Exact Mass538.12
IUPAC Name1-[4-[5-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoropyrazol-1-yl]-2-pyridinyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1cc(F)nn1-c1ccc(-c2ccc(C3(C(=O)O)CC3)c(F)c2)nc1)c1ccccc1Cl
InChIInChI=1S/C27H21ClF2N4O4/c1-15(18-4-2-3-5-20(18)28)38-26(37)32-24-13-23(30)33-34(24)17-7-9-22(31-14-17)16-6-8-19(21(29)12-16)27(10-11-27)25(35)36/h2-9,12-15H,10-11H2,1H3,(H,32,37)(H,35,36)
InChIKeyNNXGZPJCXQLGGU-UHFFFAOYSA-N
XLogP6.29
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.94
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoropyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 172833611
1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
CID 90401425
1-(2-chlorophenyl)ethyl N-[1-[6-(4-cyclopropylphenyl)-3-pyridinyl]-4-fluoropyrazol-5-yl]carbamate
CID 151308644
1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2,4-triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 78057905
methyl 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]imidazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71265854
1-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]-1H-benzimidazol-4-yl]cyclopropane-1-carboxylic acid
CID 71266558
[2-fluoro-4-[5-[5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]phenyl] cyclopropanecarboxylate
CID 175141866
1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,3-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 78057650
1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 118480375
1-[4-[2-chloro-4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid
CID 78058000
[(1R)-1-(2-chlorophenyl)ethyl] N-[4-fluoro-1-[4-[4-[1-(2H-tetrazol-5-yl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl]carbamate
CID 155784047
[(1R)-1-(2-chlorophenyl)ethyl] N-[2-[4-[4-(1-ethylcyclopropyl)phenyl]phenyl]pyrazol-3-yl]carbamate
CID 89447319

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoropyrazol-1-yl]-2-pyridinyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[5-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoropyrazol-1-yl]-2-pyridinyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid (CID 172775591) is 1-[4-[5-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoropyrazol-1-yl]-2-pyridinyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[5-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoropyrazol-1-yl]-2-pyridinyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[5-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoropyrazol-1-yl]-2-pyridinyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1cc(F)nn1-c1ccc(-c2ccc(C3(C(=O)O)CC3)c(F)c2)nc1)c1ccccc1Cl.
What is the InChIKey of 1-[4-[5-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoropyrazol-1-yl]-2-pyridinyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid?
The InChIKey is NNXGZPJCXQLGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF2N4O4/c1-15(18-4-2-3-5-20(18)28)38-26(37)32-24-13-23(30)33-34(24)17-7-9-22(31-14-17)16-6-8-19(21(29)12-16)27(10-11-27)25(35)36/h2-9,12-15H,10-11H2,1H3,(H,32,37)(H,35,36).
What are the key properties of 1-[4-[5-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoropyrazol-1-yl]-2-pyridinyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid?
1-[4-[5-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoropyrazol-1-yl]-2-pyridinyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid has a molecular weight of 538.94 g/mol, XLogP of 6.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoropyrazol-1-yl]-2-pyridinyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 172775591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).