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

C28H28ClF2N3O3 — CID 138471132

IUPAC3-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-4-cyclopropyl-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]3OCc2[nH]nc(-c3c(F)cccc3Cl)c2C2CC2)c(F)c1
InChIInChI=1S/C28H28ClF2N3O3/c29-19-2-1-3-20(30)27(19)28-26(16-6-7-16)22(32-33-28)14-37-24-12-18-11-17(24)13-34(18)23-8-4-15(10-21(23)31)5-9-25(35)36/h1-4,8,10,16-18,24H,5-7,9,11-14H2,(H,32,33)(H,35,36)/t17-,18-,24+/m0/s1
InChIKeySBVOMGUIBGXMQY-LLJLJFOGSA-N
MW528.00 g/mol
LogP6.09
Rot. Bonds9

About 3-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-4-cyclopropyl-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-chloro-6-fluorophenyl)-4-cyclopropyl-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid (PubChem CID 138471132) has the molecular formula C28H28ClF2N3O3 and a molecular weight of 528.00 g/mol. Its IUPAC name is 3-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-4-cyclopropyl-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-chloro-6-fluorophenyl)-4-cyclopropyl-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid
PubChem CID138471132
Molecular FormulaC28H28ClF2N3O3
Molecular Weight528.00 g/mol
Exact Mass527.18
IUPAC Name3-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-4-cyclopropyl-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]3OCc2[nH]nc(-c3c(F)cccc3Cl)c2C2CC2)c(F)c1
InChIInChI=1S/C28H28ClF2N3O3/c29-19-2-1-3-20(30)27(19)28-26(16-6-7-16)22(32-33-28)14-37-24-12-18-11-17(24)13-34(18)23-8-4-15(10-21(23)31)5-9-25(35)36/h1-4,8,10,16-18,24H,5-7,9,11-14H2,(H,32,33)(H,35,36)/t17-,18-,24+/m0/s1
InChIKeySBVOMGUIBGXMQY-LLJLJFOGSA-N
XLogP6.09
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.00
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-4-cyclopropyl-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-chloro-6-fluorophenyl)-4-cyclopropyl-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-chloro-6-fluorophenyl)-4-cyclopropyl-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid (CID 138471132) is 3-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-4-cyclopropyl-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-chloro-6-fluorophenyl)-4-cyclopropyl-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-chloro-6-fluorophenyl)-4-cyclopropyl-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]3OCc2[nH]nc(-c3c(F)cccc3Cl)c2C2CC2)c(F)c1.
What is the InChIKey of 3-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-4-cyclopropyl-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid?
The InChIKey is SBVOMGUIBGXMQY-LLJLJFOGSA-N. The full InChI is InChI=1S/C28H28ClF2N3O3/c29-19-2-1-3-20(30)27(19)28-26(16-6-7-16)22(32-33-28)14-37-24-12-18-11-17(24)13-34(18)23-8-4-15(10-21(23)31)5-9-25(35)36/h1-4,8,10,16-18,24H,5-7,9,11-14H2,(H,32,33)(H,35,36)/t17-,18-,24+/m0/s1.
What are the key properties of 3-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-4-cyclopropyl-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-chloro-6-fluorophenyl)-4-cyclopropyl-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid has a molecular weight of 528.00 g/mol, XLogP of 6.09, 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-chloro-6-fluorophenyl)-4-cyclopropyl-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid is sourced from PubChem (CID 138471132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).