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

C26H22Cl2FN3O4 — CID 138471137

IUPAC4-[(1S,4R,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2cc(-c3c(Cl)cc(C4CC4)cc3Cl)n[nH]2)c(F)c1
InChIInChI=1S/C26H22Cl2FN3O4/c27-18-5-14(12-1-2-12)6-19(28)24(18)21-8-15(30-31-21)11-36-23-10-16-9-17(23)25(33)32(16)22-4-3-13(26(34)35)7-20(22)29/h3-8,12,16-17,23H,1-2,9-11H2,(H,30,31)(H,34,35)/t16-,17+,23+/m0/s1
InChIKeySCTXFRPZYOYCII-YGKZAACZSA-N
MW530.38 g/mol
LogP5.81
Rot. Bonds7

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

4-[(1S,4R,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoic acid (PubChem CID 138471137) has the molecular formula C26H22Cl2FN3O4 and a molecular weight of 530.38 g/mol. Its IUPAC name is 4-[(1S,4R,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(1S,4R,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoic acid
PubChem CID138471137
Molecular FormulaC26H22Cl2FN3O4
Molecular Weight530.38 g/mol
Exact Mass529.10
IUPAC Name4-[(1S,4R,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2cc(-c3c(Cl)cc(C4CC4)cc3Cl)n[nH]2)c(F)c1
InChIInChI=1S/C26H22Cl2FN3O4/c27-18-5-14(12-1-2-12)6-19(28)24(18)21-8-15(30-31-21)11-36-23-10-16-9-17(23)25(33)32(16)22-4-3-13(26(34)35)7-20(22)29/h3-8,12,16-17,23H,1-2,9-11H2,(H,30,31)(H,34,35)/t16-,17+,23+/m0/s1
InChIKeySCTXFRPZYOYCII-YGKZAACZSA-N
XLogP5.81
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.38
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1S,4R,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3-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,4R,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[(1S,4R,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoic acid (CID 138471137) is 4-[(1S,4R,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(1S,4R,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(1S,4R,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2cc(-c3c(Cl)cc(C4CC4)cc3Cl)n[nH]2)c(F)c1.
What is the InChIKey of 4-[(1S,4R,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoic acid?
The InChIKey is SCTXFRPZYOYCII-YGKZAACZSA-N. The full InChI is InChI=1S/C26H22Cl2FN3O4/c27-18-5-14(12-1-2-12)6-19(28)24(18)21-8-15(30-31-21)11-36-23-10-16-9-17(23)25(33)32(16)22-4-3-13(26(34)35)7-20(22)29/h3-8,12,16-17,23H,1-2,9-11H2,(H,30,31)(H,34,35)/t16-,17+,23+/m0/s1.
What are the key properties of 4-[(1S,4R,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoic acid?
4-[(1S,4R,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoic acid has a molecular weight of 530.38 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,4R,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 138471137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).