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

C29H31ClFN3O3 — CID 138471175

IUPAC3-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-methylphenyl)-4-cyclopropyl-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid
SMILESCc1cccc(Cl)c1-c1n[nH]c(CO[C@@H]2C[C@@H]3C[C@H]2CN3c2ccc(CCC(=O)O)cc2F)c1C1CC1
InChIInChI=1S/C29H31ClFN3O3/c1-16-3-2-4-21(30)27(16)29-28(18-7-8-18)23(32-33-29)15-37-25-13-20-12-19(25)14-34(20)24-9-5-17(11-22(24)31)6-10-26(35)36/h2-5,9,11,18-20,25H,6-8,10,12-15H2,1H3,(H,32,33)(H,35,36)/t19-,20-,25+/m0/s1
InChIKeyFPBMUHFSBHRVBS-ZYLNGJIFSA-N
MW524.04 g/mol
LogP6.26
Rot. Bonds9

About 3-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-methylphenyl)-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-methylphenyl)-4-cyclopropyl-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid (PubChem CID 138471175) has the molecular formula C29H31ClFN3O3 and a molecular weight of 524.04 g/mol. Its IUPAC name is 3-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-methylphenyl)-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-methylphenyl)-4-cyclopropyl-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid
PubChem CID138471175
Molecular FormulaC29H31ClFN3O3
Molecular Weight524.04 g/mol
Exact Mass523.20
IUPAC Name3-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-methylphenyl)-4-cyclopropyl-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid
SMILESCc1cccc(Cl)c1-c1n[nH]c(CO[C@@H]2C[C@@H]3C[C@H]2CN3c2ccc(CCC(=O)O)cc2F)c1C1CC1
InChIInChI=1S/C29H31ClFN3O3/c1-16-3-2-4-21(30)27(16)29-28(18-7-8-18)23(32-33-29)15-37-25-13-20-12-19(25)14-34(20)24-9-5-17(11-22(24)31)6-10-26(35)36/h2-5,9,11,18-20,25H,6-8,10,12-15H2,1H3,(H,32,33)(H,35,36)/t19-,20-,25+/m0/s1
InChIKeyFPBMUHFSBHRVBS-ZYLNGJIFSA-N
XLogP6.26
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.04
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-methylphenyl)-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-methylphenyl)-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-methylphenyl)-4-cyclopropyl-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid (CID 138471175) is 3-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-methylphenyl)-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-methylphenyl)-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-methylphenyl)-4-cyclopropyl-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid is Cc1cccc(Cl)c1-c1n[nH]c(CO[C@@H]2C[C@@H]3C[C@H]2CN3c2ccc(CCC(=O)O)cc2F)c1C1CC1.
What is the InChIKey of 3-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-methylphenyl)-4-cyclopropyl-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid?
The InChIKey is FPBMUHFSBHRVBS-ZYLNGJIFSA-N. The full InChI is InChI=1S/C29H31ClFN3O3/c1-16-3-2-4-21(30)27(16)29-28(18-7-8-18)23(32-33-29)15-37-25-13-20-12-19(25)14-34(20)24-9-5-17(11-22(24)31)6-10-26(35)36/h2-5,9,11,18-20,25H,6-8,10,12-15H2,1H3,(H,32,33)(H,35,36)/t19-,20-,25+/m0/s1.
What are the key properties of 3-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-methylphenyl)-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-methylphenyl)-4-cyclopropyl-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid has a molecular weight of 524.04 g/mol, XLogP of 6.26, 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-methylphenyl)-4-cyclopropyl-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid is sourced from PubChem (CID 138471175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).