4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid

C26H24Cl2FN3O3 — CID 138471111

IUPAC4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2cc(-c3c(Cl)cc(C4CC4)cc3Cl)n[nH]2)cc1F
InChIInChI=1S/C26H24Cl2FN3O3/c27-20-6-14(13-1-2-13)7-21(28)25(20)23-8-16(30-31-23)12-35-24-10-18-5-15(24)11-32(18)17-3-4-19(26(33)34)22(29)9-17/h3-4,6-9,13,15,18,24H,1-2,5,10-12H2,(H,30,31)(H,33,34)/t15-,18-,24+/m0/s1
InChIKeyKIQVADNUSFQPSO-VRXSFPRUSA-N
MW516.40 g/mol
LogP6.28
Rot. Bonds7

About 4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid

4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid (PubChem CID 138471111) has the molecular formula C26H24Cl2FN3O3 and a molecular weight of 516.40 g/mol. Its IUPAC name is 4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid
PubChem CID138471111
Molecular FormulaC26H24Cl2FN3O3
Molecular Weight516.40 g/mol
Exact Mass515.12
IUPAC Name4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2cc(-c3c(Cl)cc(C4CC4)cc3Cl)n[nH]2)cc1F
InChIInChI=1S/C26H24Cl2FN3O3/c27-20-6-14(13-1-2-13)7-21(28)25(20)23-8-16(30-31-23)12-35-24-10-18-5-15(24)11-32(18)17-3-4-19(26(33)34)22(29)9-17/h3-4,6-9,13,15,18,24H,1-2,5,10-12H2,(H,30,31)(H,33,34)/t15-,18-,24+/m0/s1
InChIKeyKIQVADNUSFQPSO-VRXSFPRUSA-N
XLogP6.28
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.40
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid (CID 138471111) is 4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid is O=C(O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2cc(-c3c(Cl)cc(C4CC4)cc3Cl)n[nH]2)cc1F.
What is the InChIKey of 4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid?
The InChIKey is KIQVADNUSFQPSO-VRXSFPRUSA-N. The full InChI is InChI=1S/C26H24Cl2FN3O3/c27-20-6-14(13-1-2-13)7-21(28)25(20)23-8-16(30-31-23)12-35-24-10-18-5-15(24)11-32(18)17-3-4-19(26(33)34)22(29)9-17/h3-4,6-9,13,15,18,24H,1-2,5,10-12H2,(H,30,31)(H,33,34)/t15-,18-,24+/m0/s1.
What are the key properties of 4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid?
4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid has a molecular weight of 516.40 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 138471111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).