2-[4-[2-[3-[3-cyano-5-fluoro-2-(methylamino)anilino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene

C24H31FN4O2 — CID 177174653

IUPAC2-[4-[2-[3-[3-cyano-5-fluoro-2-(methylamino)anilino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene
SMILESC=CC.CNc1c(C#N)cc(F)cc1NCCCNCCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C21H25FN4O2.C3H6/c1-24-21-17(14-23)12-18(22)13-19(21)26-9-2-8-25-10-7-15-3-5-16(6-4-15)11-20(27)28;1-3-2/h3-6,12-13,24-26H,2,7-11H2,1H3,(H,27,28);3H,1H2,2H3
InChIKeyPHHHTCBCGZOBKW-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.19
Rot. Bonds11

About 2-[4-[2-[3-[3-cyano-5-fluoro-2-(methylamino)anilino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene

2-[4-[2-[3-[3-cyano-5-fluoro-2-(methylamino)anilino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene (PubChem CID 177174653) has the molecular formula C24H31FN4O2 and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-[4-[2-[3-[3-cyano-5-fluoro-2-(methylamino)anilino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene.

Molecular Properties

Compound Name2-[4-[2-[3-[3-cyano-5-fluoro-2-(methylamino)anilino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene
PubChem CID177174653
Molecular FormulaC24H31FN4O2
Molecular Weight426.54 g/mol
Exact Mass426.24
IUPAC Name2-[4-[2-[3-[3-cyano-5-fluoro-2-(methylamino)anilino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene
SMILESC=CC.CNc1c(C#N)cc(F)cc1NCCCNCCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C21H25FN4O2.C3H6/c1-24-21-17(14-23)12-18(22)13-19(21)26-9-2-8-25-10-7-15-3-5-16(6-4-15)11-20(27)28;1-3-2/h3-6,12-13,24-26H,2,7-11H2,1H3,(H,27,28);3H,1H2,2H3
InChIKeyPHHHTCBCGZOBKW-UHFFFAOYSA-N
XLogP4.19
TPSA97.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[3-[(2-amino-5-fluoro-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetic acid
CID 176990521
2-[4-[2-[3-(2-amino-3-cyano-5-fluoroanilino)propylamino]ethyl]phenyl]propanoic acid
CID 176991320
2-[3-[2-[3-[[2-(methylamino)-3-pyridinyl]amino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene
CID 176990240
4-(2-cyano-4-fluoroanilino)-N-methylbutanamide
CID 82015205
benzene;4-[2-[3-[[2-(methylamino)-3-pyridinyl]amino]propylamino]ethyl]benzonitrile
CID 176990253
7-(2-cyano-4-fluoroanilino)heptanoic acid
CID 63663443
6-(2-cyano-4-fluoroanilino)hexanoic acid
CID 63663440
5-fluoro-2-(2-phenylethylamino)benzonitrile
CID 63672929
5-fluoro-2-(4-hydroxypentylamino)benzonitrile
CID 107269158
4-(2-cyano-4-fluoroanilino)butanamide
CID 55248881
2-[3-[1-[3-(2-amino-3-cyano-5-fluoroanilino)propylamino]propan-2-yl]phenyl]-2-methylpropanoic acid
CID 177174834
methyl 4-(2-cyano-4-fluoroanilino)butanoate
CID 82015683

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-[3-cyano-5-fluoro-2-(methylamino)anilino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene?
The IUPAC name of 2-[4-[2-[3-[3-cyano-5-fluoro-2-(methylamino)anilino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene (CID 177174653) is 2-[4-[2-[3-[3-cyano-5-fluoro-2-(methylamino)anilino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene.
What is the SMILES notation for 2-[4-[2-[3-[3-cyano-5-fluoro-2-(methylamino)anilino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene?
The canonical SMILES for 2-[4-[2-[3-[3-cyano-5-fluoro-2-(methylamino)anilino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene is C=CC.CNc1c(C#N)cc(F)cc1NCCCNCCc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[2-[3-[3-cyano-5-fluoro-2-(methylamino)anilino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene?
The InChIKey is PHHHTCBCGZOBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2.C3H6/c1-24-21-17(14-23)12-18(22)13-19(21)26-9-2-8-25-10-7-15-3-5-16(6-4-15)11-20(27)28;1-3-2/h3-6,12-13,24-26H,2,7-11H2,1H3,(H,27,28);3H,1H2,2H3.
What are the key properties of 2-[4-[2-[3-[3-cyano-5-fluoro-2-(methylamino)anilino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene?
2-[4-[2-[3-[3-cyano-5-fluoro-2-(methylamino)anilino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene has a molecular weight of 426.54 g/mol, XLogP of 4.19, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-[3-cyano-5-fluoro-2-(methylamino)anilino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene is sourced from PubChem (CID 177174653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).