3-[[4-[1-(4-chlorophenyl)-1-(5,7-difluoro-1-methylindazol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid

C29H28ClF2N3O3 — CID 46893662

IUPAC3-[[4-[1-(4-chlorophenyl)-1-(5,7-difluoro-1-methylindazol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1nn(C)c2c(F)cc(F)cc12
InChIInChI=1S/C29H28ClF2N3O3/c1-3-4-22(17-5-7-19(8-6-17)29(38)33-14-13-25(36)37)26(18-9-11-20(30)12-10-18)27-23-15-21(31)16-24(32)28(23)35(2)34-27/h5-12,15-16,22,26H,3-4,13-14H2,1-2H3,(H,33,38)(H,36,37)
InChIKeyUSPVRZAKMGLYNK-UHFFFAOYSA-N
MW540.01 g/mol
LogP6.43
Rot. Bonds10

About 3-[[4-[1-(4-chlorophenyl)-1-(5,7-difluoro-1-methylindazol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[1-(4-chlorophenyl)-1-(5,7-difluoro-1-methylindazol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 46893662) has the molecular formula C29H28ClF2N3O3 and a molecular weight of 540.01 g/mol. Its IUPAC name is 3-[[4-[1-(4-chlorophenyl)-1-(5,7-difluoro-1-methylindazol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-(4-chlorophenyl)-1-(5,7-difluoro-1-methylindazol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
PubChem CID46893662
Molecular FormulaC29H28ClF2N3O3
Molecular Weight540.01 g/mol
Exact Mass539.18
IUPAC Name3-[[4-[1-(4-chlorophenyl)-1-(5,7-difluoro-1-methylindazol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1nn(C)c2c(F)cc(F)cc12
InChIInChI=1S/C29H28ClF2N3O3/c1-3-4-22(17-5-7-19(8-6-17)29(38)33-14-13-25(36)37)26(18-9-11-20(30)12-10-18)27-23-15-21(31)16-24(32)28(23)35(2)34-27/h5-12,15-16,22,26H,3-4,13-14H2,1-2H3,(H,33,38)(H,36,37)
InChIKeyUSPVRZAKMGLYNK-UHFFFAOYSA-N
XLogP6.43
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.01
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(4-chlorophenyl)-1-(5,7-difluoro-1-methylindazol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-(4-chlorophenyl)-1-(5,7-difluoro-1-methylindazol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid (CID 46893662) is 3-[[4-[1-(4-chlorophenyl)-1-(5,7-difluoro-1-methylindazol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-(4-chlorophenyl)-1-(5,7-difluoro-1-methylindazol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-(4-chlorophenyl)-1-(5,7-difluoro-1-methylindazol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid is CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1nn(C)c2c(F)cc(F)cc12.
What is the InChIKey of 3-[[4-[1-(4-chlorophenyl)-1-(5,7-difluoro-1-methylindazol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid?
The InChIKey is USPVRZAKMGLYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF2N3O3/c1-3-4-22(17-5-7-19(8-6-17)29(38)33-14-13-25(36)37)26(18-9-11-20(30)12-10-18)27-23-15-21(31)16-24(32)28(23)35(2)34-27/h5-12,15-16,22,26H,3-4,13-14H2,1-2H3,(H,33,38)(H,36,37).
What are the key properties of 3-[[4-[1-(4-chlorophenyl)-1-(5,7-difluoro-1-methylindazol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid?
3-[[4-[1-(4-chlorophenyl)-1-(5,7-difluoro-1-methylindazol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 540.01 g/mol, XLogP of 6.43, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(4-chlorophenyl)-1-(5,7-difluoro-1-methylindazol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 46893662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).