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

C30H34FN3O3 — CID 138471170

IUPAC3-[4-[(1S,4S,5R)-5-[[3-(4-cyclopropyl-2,6-dimethylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid
SMILESCc1cc(C2CC2)cc(C)c1-c1cc(CO[C@@H]2C[C@@H]3C[C@H]2CN3c2ccc(CCC(=O)O)cc2F)[nH]n1
InChIInChI=1S/C30H34FN3O3/c1-17-9-21(20-5-6-20)10-18(2)30(17)26-13-23(32-33-26)16-37-28-14-24-12-22(28)15-34(24)27-7-3-19(11-25(27)31)4-8-29(35)36/h3,7,9-11,13,20,22,24,28H,4-6,8,12,14-16H2,1-2H3,(H,32,33)(H,35,36)/t22-,24-,28+/m0/s1
InChIKeyRYTPCPPPZPZLMK-SNUWEPMUSA-N
MW503.62 g/mol
LogP5.91
Rot. Bonds9

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

3-[4-[(1S,4S,5R)-5-[[3-(4-cyclopropyl-2,6-dimethylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid (PubChem CID 138471170) has the molecular formula C30H34FN3O3 and a molecular weight of 503.62 g/mol. Its IUPAC name is 3-[4-[(1S,4S,5R)-5-[[3-(4-cyclopropyl-2,6-dimethylphenyl)-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-(4-cyclopropyl-2,6-dimethylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid
PubChem CID138471170
Molecular FormulaC30H34FN3O3
Molecular Weight503.62 g/mol
Exact Mass503.26
IUPAC Name3-[4-[(1S,4S,5R)-5-[[3-(4-cyclopropyl-2,6-dimethylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid
SMILESCc1cc(C2CC2)cc(C)c1-c1cc(CO[C@@H]2C[C@@H]3C[C@H]2CN3c2ccc(CCC(=O)O)cc2F)[nH]n1
InChIInChI=1S/C30H34FN3O3/c1-17-9-21(20-5-6-20)10-18(2)30(17)26-13-23(32-33-26)16-37-28-14-24-12-22(28)15-34(24)27-7-3-19(11-25(27)31)4-8-29(35)36/h3,7,9-11,13,20,22,24,28H,4-6,8,12,14-16H2,1-2H3,(H,32,33)(H,35,36)/t22-,24-,28+/m0/s1
InChIKeyRYTPCPPPZPZLMK-SNUWEPMUSA-N
XLogP5.91
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[4-[(1S,4S,5R)-5-[[3-(4-cyclopropyl-2,6-dimethylphenyl)-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-(4-cyclopropyl-2,6-dimethylphenyl)-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-(4-cyclopropyl-2,6-dimethylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid (CID 138471170) is 3-[4-[(1S,4S,5R)-5-[[3-(4-cyclopropyl-2,6-dimethylphenyl)-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-(4-cyclopropyl-2,6-dimethylphenyl)-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-(4-cyclopropyl-2,6-dimethylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid is Cc1cc(C2CC2)cc(C)c1-c1cc(CO[C@@H]2C[C@@H]3C[C@H]2CN3c2ccc(CCC(=O)O)cc2F)[nH]n1.
What is the InChIKey of 3-[4-[(1S,4S,5R)-5-[[3-(4-cyclopropyl-2,6-dimethylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid?
The InChIKey is RYTPCPPPZPZLMK-SNUWEPMUSA-N. The full InChI is InChI=1S/C30H34FN3O3/c1-17-9-21(20-5-6-20)10-18(2)30(17)26-13-23(32-33-26)16-37-28-14-24-12-22(28)15-34(24)27-7-3-19(11-25(27)31)4-8-29(35)36/h3,7,9-11,13,20,22,24,28H,4-6,8,12,14-16H2,1-2H3,(H,32,33)(H,35,36)/t22-,24-,28+/m0/s1.
What are the key properties of 3-[4-[(1S,4S,5R)-5-[[3-(4-cyclopropyl-2,6-dimethylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid?
3-[4-[(1S,4S,5R)-5-[[3-(4-cyclopropyl-2,6-dimethylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid has a molecular weight of 503.62 g/mol, XLogP of 5.91, 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-(4-cyclopropyl-2,6-dimethylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid is sourced from PubChem (CID 138471170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).