4-[4-[(4-fluoropyrazol-1-yl)methyl]-2-[[(2R)-2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoyl]amino]phenyl]butanoic acid

C28H30FN5O4 — CID 166175789

IUPAC4-[4-[(4-fluoropyrazol-1-yl)methyl]-2-[[(2R)-2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoyl]amino]phenyl]butanoic acid
SMILESCNC(=O)c1ccc2c(C)cn([C@H](C)C(=O)Nc3cc(Cn4cc(F)cn4)ccc3CCCC(=O)O)c2c1
InChIInChI=1S/C28H30FN5O4/c1-17-14-34(25-12-21(28(38)30-3)9-10-23(17)25)18(2)27(37)32-24-11-19(15-33-16-22(29)13-31-33)7-8-20(24)5-4-6-26(35)36/h7-14,16,18H,4-6,15H2,1-3H3,(H,30,38)(H,32,37)(H,35,36)/t18-/m1/s1
InChIKeyXNEOZQMGTCHBCP-GOSISDBHSA-N
MW519.58 g/mol
LogP4.30
Rot. Bonds10

About 4-[4-[(4-fluoropyrazol-1-yl)methyl]-2-[[(2R)-2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoyl]amino]phenyl]butanoic acid

4-[4-[(4-fluoropyrazol-1-yl)methyl]-2-[[(2R)-2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoyl]amino]phenyl]butanoic acid (PubChem CID 166175789) has the molecular formula C28H30FN5O4 and a molecular weight of 519.58 g/mol. Its IUPAC name is 4-[4-[(4-fluoropyrazol-1-yl)methyl]-2-[[(2R)-2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoyl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[(4-fluoropyrazol-1-yl)methyl]-2-[[(2R)-2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoyl]amino]phenyl]butanoic acid
PubChem CID166175789
Molecular FormulaC28H30FN5O4
Molecular Weight519.58 g/mol
Exact Mass519.23
IUPAC Name4-[4-[(4-fluoropyrazol-1-yl)methyl]-2-[[(2R)-2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoyl]amino]phenyl]butanoic acid
SMILESCNC(=O)c1ccc2c(C)cn([C@H](C)C(=O)Nc3cc(Cn4cc(F)cn4)ccc3CCCC(=O)O)c2c1
InChIInChI=1S/C28H30FN5O4/c1-17-14-34(25-12-21(28(38)30-3)9-10-23(17)25)18(2)27(37)32-24-11-19(15-33-16-22(29)13-31-33)7-8-20(24)5-4-6-26(35)36/h7-14,16,18H,4-6,15H2,1-3H3,(H,30,38)(H,32,37)(H,35,36)/t18-/m1/s1
InChIKeyXNEOZQMGTCHBCP-GOSISDBHSA-N
XLogP4.30
TPSA118.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-fluoropyrazol-1-yl)methyl]-2-[[(2R)-2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoyl]amino]phenyl]butanoic acid?
The IUPAC name of 4-[4-[(4-fluoropyrazol-1-yl)methyl]-2-[[(2R)-2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoyl]amino]phenyl]butanoic acid (CID 166175789) is 4-[4-[(4-fluoropyrazol-1-yl)methyl]-2-[[(2R)-2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoyl]amino]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[(4-fluoropyrazol-1-yl)methyl]-2-[[(2R)-2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoyl]amino]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[(4-fluoropyrazol-1-yl)methyl]-2-[[(2R)-2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoyl]amino]phenyl]butanoic acid is CNC(=O)c1ccc2c(C)cn([C@H](C)C(=O)Nc3cc(Cn4cc(F)cn4)ccc3CCCC(=O)O)c2c1.
What is the InChIKey of 4-[4-[(4-fluoropyrazol-1-yl)methyl]-2-[[(2R)-2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoyl]amino]phenyl]butanoic acid?
The InChIKey is XNEOZQMGTCHBCP-GOSISDBHSA-N. The full InChI is InChI=1S/C28H30FN5O4/c1-17-14-34(25-12-21(28(38)30-3)9-10-23(17)25)18(2)27(37)32-24-11-19(15-33-16-22(29)13-31-33)7-8-20(24)5-4-6-26(35)36/h7-14,16,18H,4-6,15H2,1-3H3,(H,30,38)(H,32,37)(H,35,36)/t18-/m1/s1.
What are the key properties of 4-[4-[(4-fluoropyrazol-1-yl)methyl]-2-[[(2R)-2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoyl]amino]phenyl]butanoic acid?
4-[4-[(4-fluoropyrazol-1-yl)methyl]-2-[[(2R)-2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoyl]amino]phenyl]butanoic acid has a molecular weight of 519.58 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-fluoropyrazol-1-yl)methyl]-2-[[(2R)-2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 166175789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).