4-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]butanoic acid

C30H32F3N5O4 — CID 142478963

IUPAC4-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]butanoic acid
SMILESCNC(=O)c1ccc2c(C)cn(C(C)C(=O)Nc3cc(Cn4nc(C)cc4C(F)(F)F)ccc3CCCC(=O)O)c2c1
InChIInChI=1S/C30H32F3N5O4/c1-17-15-37(25-14-22(29(42)34-4)10-11-23(17)25)19(3)28(41)35-24-13-20(8-9-21(24)6-5-7-27(39)40)16-38-26(30(31,32)33)12-18(2)36-38/h8-15,19H,5-7,16H2,1-4H3,(H,34,42)(H,35,41)(H,39,40)
InChIKeyRJLQDBCTRQJNPV-UHFFFAOYSA-N
MW583.61 g/mol
LogP5.49
Rot. Bonds10

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

4-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]butanoic acid (PubChem CID 142478963) has the molecular formula C30H32F3N5O4 and a molecular weight of 583.61 g/mol. Its IUPAC name is 4-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]butanoic acid
PubChem CID142478963
Molecular FormulaC30H32F3N5O4
Molecular Weight583.61 g/mol
Exact Mass583.24
IUPAC Name4-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]butanoic acid
SMILESCNC(=O)c1ccc2c(C)cn(C(C)C(=O)Nc3cc(Cn4nc(C)cc4C(F)(F)F)ccc3CCCC(=O)O)c2c1
InChIInChI=1S/C30H32F3N5O4/c1-17-15-37(25-14-22(29(42)34-4)10-11-23(17)25)19(3)28(41)35-24-13-20(8-9-21(24)6-5-7-27(39)40)16-38-26(30(31,32)33)12-18(2)36-38/h8-15,19H,5-7,16H2,1-4H3,(H,34,42)(H,35,41)(H,39,40)
InChIKeyRJLQDBCTRQJNPV-UHFFFAOYSA-N
XLogP5.49
TPSA118.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.61
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]butanoic acid?
The IUPAC name of 4-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]butanoic acid (CID 142478963) is 4-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]butanoic acid.
What is the SMILES notation for 4-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]butanoic acid?
The canonical SMILES for 4-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]butanoic acid is CNC(=O)c1ccc2c(C)cn(C(C)C(=O)Nc3cc(Cn4nc(C)cc4C(F)(F)F)ccc3CCCC(=O)O)c2c1.
What is the InChIKey of 4-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]butanoic acid?
The InChIKey is RJLQDBCTRQJNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O4/c1-17-15-37(25-14-22(29(42)34-4)10-11-23(17)25)19(3)28(41)35-24-13-20(8-9-21(24)6-5-7-27(39)40)16-38-26(30(31,32)33)12-18(2)36-38/h8-15,19H,5-7,16H2,1-4H3,(H,34,42)(H,35,41)(H,39,40).
What are the key properties of 4-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]butanoic acid?
4-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]butanoic acid has a molecular weight of 583.61 g/mol, XLogP of 5.49, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]butanoic acid is sourced from PubChem (CID 142478963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).