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

C28H28Cl2FN3O3 — CID 138471141

IUPAC4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid
SMILESCC[C@@H]1[C@@H]2C[C@@H](C[C@H]2OCc2cc(-c3c(Cl)cc(C4CC4)cc3Cl)n[nH]2)N1c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C28H28Cl2FN3O3/c1-2-25-20-10-18(34(25)17-5-6-19(28(35)36)23(31)11-17)12-26(20)37-13-16-9-24(33-32-16)27-21(29)7-15(8-22(27)30)14-3-4-14/h5-9,11,14,18,20,25-26H,2-4,10,12-13H2,1H3,(H,32,33)(H,35,36)/t18-,20-,25+,26+/m0/s1
InChIKeyBHBYIXWPBPVHQW-TYTZFVCUSA-N
MW544.45 g/mol
LogP7.06
Rot. Bonds8

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

4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid (PubChem CID 138471141) has the molecular formula C28H28Cl2FN3O3 and a molecular weight of 544.45 g/mol. Its IUPAC name is 4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid
PubChem CID138471141
Molecular FormulaC28H28Cl2FN3O3
Molecular Weight544.45 g/mol
Exact Mass543.15
IUPAC Name4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid
SMILESCC[C@@H]1[C@@H]2C[C@@H](C[C@H]2OCc2cc(-c3c(Cl)cc(C4CC4)cc3Cl)n[nH]2)N1c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C28H28Cl2FN3O3/c1-2-25-20-10-18(34(25)17-5-6-19(28(35)36)23(31)11-17)12-26(20)37-13-16-9-24(33-32-16)27-21(29)7-15(8-22(27)30)14-3-4-14/h5-9,11,14,18,20,25-26H,2-4,10,12-13H2,1H3,(H,32,33)(H,35,36)/t18-,20-,25+,26+/m0/s1
InChIKeyBHBYIXWPBPVHQW-TYTZFVCUSA-N
XLogP7.06
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.45
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid (CID 138471141) is 4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid is CC[C@@H]1[C@@H]2C[C@@H](C[C@H]2OCc2cc(-c3c(Cl)cc(C4CC4)cc3Cl)n[nH]2)N1c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid?
The InChIKey is BHBYIXWPBPVHQW-TYTZFVCUSA-N. The full InChI is InChI=1S/C28H28Cl2FN3O3/c1-2-25-20-10-18(34(25)17-5-6-19(28(35)36)23(31)11-17)12-26(20)37-13-16-9-24(33-32-16)27-21(29)7-15(8-22(27)30)14-3-4-14/h5-9,11,14,18,20,25-26H,2-4,10,12-13H2,1H3,(H,32,33)(H,35,36)/t18-,20-,25+,26+/m0/s1.
What are the key properties of 4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid?
4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid has a molecular weight of 544.45 g/mol, XLogP of 7.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 138471141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).