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

C28H28Cl2FN3O3 — CID 138471153

IUPAC3-[4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid
SMILESO=C(O)CCc1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2cc(-c3c(Cl)cc(C4CC4)cc3Cl)n[nH]2)c(F)c1
InChIInChI=1S/C28H28Cl2FN3O3/c29-21-9-17(16-3-4-16)10-22(30)28(21)24-11-19(32-33-24)14-37-26-12-20-8-18(26)13-34(20)25-5-1-15(7-23(25)31)2-6-27(35)36/h1,5,7,9-11,16,18,20,26H,2-4,6,8,12-14H2,(H,32,33)(H,35,36)/t18-,20-,26+/m0/s1
InChIKeyVYDHDPDPTSPHAX-STTRJGPESA-N
MW544.45 g/mol
LogP6.60
Rot. Bonds9

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

3-[4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid (PubChem CID 138471153) has the molecular formula C28H28Cl2FN3O3 and a molecular weight of 544.45 g/mol. Its IUPAC name is 3-[4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid
PubChem CID138471153
Molecular FormulaC28H28Cl2FN3O3
Molecular Weight544.45 g/mol
Exact Mass543.15
IUPAC Name3-[4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid
SMILESO=C(O)CCc1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2cc(-c3c(Cl)cc(C4CC4)cc3Cl)n[nH]2)c(F)c1
InChIInChI=1S/C28H28Cl2FN3O3/c29-21-9-17(16-3-4-16)10-22(30)28(21)24-11-19(32-33-24)14-37-26-12-20-8-18(26)13-34(20)25-5-1-15(7-23(25)31)2-6-27(35)36/h1,5,7,9-11,16,18,20,26H,2-4,6,8,12-14H2,(H,32,33)(H,35,36)/t18-,20-,26+/m0/s1
InChIKeyVYDHDPDPTSPHAX-STTRJGPESA-N
XLogP6.60
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.45
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid (CID 138471153) is 3-[4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid is O=C(O)CCc1ccc(N2C[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 3-[4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid?
The InChIKey is VYDHDPDPTSPHAX-STTRJGPESA-N. The full InChI is InChI=1S/C28H28Cl2FN3O3/c29-21-9-17(16-3-4-16)10-22(30)28(21)24-11-19(32-33-24)14-37-26-12-20-8-18(26)13-34(20)25-5-1-15(7-23(25)31)2-6-27(35)36/h1,5,7,9-11,16,18,20,26H,2-4,6,8,12-14H2,(H,32,33)(H,35,36)/t18-,20-,26+/m0/s1.
What are the key properties of 3-[4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid?
3-[4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid has a molecular weight of 544.45 g/mol, XLogP of 6.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid is sourced from PubChem (CID 138471153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).