4-[4-[(4-fluoro-3,5-dimethylpyrazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid

C30H34FN5O4 — CID 142479067

IUPAC4-[4-[(4-fluoro-3,5-dimethylpyrazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid
SMILESCNC(=O)c1ccc2c(C)cn(C(C)C(=O)Nc3cc(Cn4nc(C)c(F)c4C)ccc3CCCC(=O)O)c2c1
InChIInChI=1S/C30H34FN5O4/c1-17-15-35(26-14-23(30(40)32-5)11-12-24(17)26)20(4)29(39)33-25-13-21(9-10-22(25)7-6-8-27(37)38)16-36-19(3)28(31)18(2)34-36/h9-15,20H,6-8,16H2,1-5H3,(H,32,40)(H,33,39)(H,37,38)
InChIKeyCCTBHKWHJWLNCN-UHFFFAOYSA-N
MW547.63 g/mol
LogP4.92
Rot. Bonds10

About 4-[4-[(4-fluoro-3,5-dimethylpyrazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid

4-[4-[(4-fluoro-3,5-dimethylpyrazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid (PubChem CID 142479067) has the molecular formula C30H34FN5O4 and a molecular weight of 547.63 g/mol. Its IUPAC name is 4-[4-[(4-fluoro-3,5-dimethylpyrazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[(4-fluoro-3,5-dimethylpyrazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid
PubChem CID142479067
Molecular FormulaC30H34FN5O4
Molecular Weight547.63 g/mol
Exact Mass547.26
IUPAC Name4-[4-[(4-fluoro-3,5-dimethylpyrazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid
SMILESCNC(=O)c1ccc2c(C)cn(C(C)C(=O)Nc3cc(Cn4nc(C)c(F)c4C)ccc3CCCC(=O)O)c2c1
InChIInChI=1S/C30H34FN5O4/c1-17-15-35(26-14-23(30(40)32-5)11-12-24(17)26)20(4)29(39)33-25-13-21(9-10-22(25)7-6-8-27(37)38)16-36-19(3)28(31)18(2)34-36/h9-15,20H,6-8,16H2,1-5H3,(H,32,40)(H,33,39)(H,37,38)
InChIKeyCCTBHKWHJWLNCN-UHFFFAOYSA-N
XLogP4.92
TPSA118.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-fluoro-3,5-dimethylpyrazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid?
The IUPAC name of 4-[4-[(4-fluoro-3,5-dimethylpyrazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid (CID 142479067) is 4-[4-[(4-fluoro-3,5-dimethylpyrazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[(4-fluoro-3,5-dimethylpyrazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[(4-fluoro-3,5-dimethylpyrazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid is CNC(=O)c1ccc2c(C)cn(C(C)C(=O)Nc3cc(Cn4nc(C)c(F)c4C)ccc3CCCC(=O)O)c2c1.
What is the InChIKey of 4-[4-[(4-fluoro-3,5-dimethylpyrazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid?
The InChIKey is CCTBHKWHJWLNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O4/c1-17-15-35(26-14-23(30(40)32-5)11-12-24(17)26)20(4)29(39)33-25-13-21(9-10-22(25)7-6-8-27(37)38)16-36-19(3)28(31)18(2)34-36/h9-15,20H,6-8,16H2,1-5H3,(H,32,40)(H,33,39)(H,37,38).
What are the key properties of 4-[4-[(4-fluoro-3,5-dimethylpyrazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid?
4-[4-[(4-fluoro-3,5-dimethylpyrazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid has a molecular weight of 547.63 g/mol, XLogP of 4.92, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-fluoro-3,5-dimethylpyrazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid is sourced from PubChem (CID 142479067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).