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]-2-fluorobenzoic acid

C26H22Cl2FN3O4 — CID 138471127

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]-2-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)cc1F
InChIInChI=1S/C26H22Cl2FN3O4/c27-19-5-13(12-1-2-12)6-20(28)24(19)22-7-14(30-31-22)11-36-23-10-16-8-18(23)25(33)32(16)15-3-4-17(26(34)35)21(29)9-15/h3-7,9,12,16,18,23H,1-2,8,10-11H2,(H,30,31)(H,34,35)/t16-,18+,23+/m0/s1
InChIKeyDBYDJIKAXUFECP-PRCFCKQXSA-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]-2-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]-2-fluorobenzoic acid (PubChem CID 138471127) 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]-2-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]-2-fluorobenzoic acid
PubChem CID138471127
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]-2-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)cc1F
InChIInChI=1S/C26H22Cl2FN3O4/c27-19-5-13(12-1-2-12)6-20(28)24(19)22-7-14(30-31-22)11-36-23-10-16-8-18(23)25(33)32(16)15-3-4-17(26(34)35)21(29)9-15/h3-7,9,12,16,18,23H,1-2,8,10-11H2,(H,30,31)(H,34,35)/t16-,18+,23+/m0/s1
InChIKeyDBYDJIKAXUFECP-PRCFCKQXSA-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

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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]-2-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]-2-fluorobenzoic acid (CID 138471127) 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]-2-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]-2-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]-2-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)cc1F.
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]-2-fluorobenzoic acid?
The InChIKey is DBYDJIKAXUFECP-PRCFCKQXSA-N. The full InChI is InChI=1S/C26H22Cl2FN3O4/c27-19-5-13(12-1-2-12)6-20(28)24(19)22-7-14(30-31-22)11-36-23-10-16-8-18(23)25(33)32(16)15-3-4-17(26(34)35)21(29)9-15/h3-7,9,12,16,18,23H,1-2,8,10-11H2,(H,30,31)(H,34,35)/t16-,18+,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]-2-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]-2-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]-2-fluorobenzoic acid is sourced from PubChem (CID 138471127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).