(E)-N'-[1-[[5-fluoro-7-(3,3,3-trifluoropropyl)-1H-indol-2-yl]methyl]-6-oxopyrimidin-5-yl]-N-methylhept-2-enediamide

C24H25F4N5O3 — CID 153403126

IUPAC(E)-N'-[1-[[5-fluoro-7-(3,3,3-trifluoropropyl)-1H-indol-2-yl]methyl]-6-oxopyrimidin-5-yl]-N-methylhept-2-enediamide
SMILESCNC(=O)/C=C/CCCC(=O)Nc1cncn(Cc2cc3cc(F)cc(CCC(F)(F)F)c3[nH]2)c1=O
InChIInChI=1S/C24H25F4N5O3/c1-29-20(34)5-3-2-4-6-21(35)32-19-12-30-14-33(23(19)36)13-18-11-16-10-17(25)9-15(22(16)31-18)7-8-24(26,27)28/h3,5,9-12,14,31H,2,4,6-8,13H2,1H3,(H,29,34)(H,32,35)/b5-3+
InChIKeySNTMEFHSVBQELC-HWKANZROSA-N
MW507.49 g/mol
LogP3.82
Rot. Bonds10

About (E)-N'-[1-[[5-fluoro-7-(3,3,3-trifluoropropyl)-1H-indol-2-yl]methyl]-6-oxopyrimidin-5-yl]-N-methylhept-2-enediamide

(E)-N'-[1-[[5-fluoro-7-(3,3,3-trifluoropropyl)-1H-indol-2-yl]methyl]-6-oxopyrimidin-5-yl]-N-methylhept-2-enediamide (PubChem CID 153403126) has the molecular formula C24H25F4N5O3 and a molecular weight of 507.49 g/mol. Its IUPAC name is (E)-N'-[1-[[5-fluoro-7-(3,3,3-trifluoropropyl)-1H-indol-2-yl]methyl]-6-oxopyrimidin-5-yl]-N-methylhept-2-enediamide.

Molecular Properties

Compound Name(E)-N'-[1-[[5-fluoro-7-(3,3,3-trifluoropropyl)-1H-indol-2-yl]methyl]-6-oxopyrimidin-5-yl]-N-methylhept-2-enediamide
PubChem CID153403126
Molecular FormulaC24H25F4N5O3
Molecular Weight507.49 g/mol
Exact Mass507.19
IUPAC Name(E)-N'-[1-[[5-fluoro-7-(3,3,3-trifluoropropyl)-1H-indol-2-yl]methyl]-6-oxopyrimidin-5-yl]-N-methylhept-2-enediamide
SMILESCNC(=O)/C=C/CCCC(=O)Nc1cncn(Cc2cc3cc(F)cc(CCC(F)(F)F)c3[nH]2)c1=O
InChIInChI=1S/C24H25F4N5O3/c1-29-20(34)5-3-2-4-6-21(35)32-19-12-30-14-33(23(19)36)13-18-11-16-10-17(25)9-15(22(16)31-18)7-8-24(26,27)28/h3,5,9-12,14,31H,2,4,6-8,13H2,1H3,(H,29,34)(H,32,35)/b5-3+
InChIKeySNTMEFHSVBQELC-HWKANZROSA-N
XLogP3.82
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.49
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N'-[1-[[5-fluoro-7-(3,3,3-trifluoropropyl)-1H-indol-2-yl]methyl]-6-oxopyrimidin-5-yl]-N-methylhept-2-enediamide?
The IUPAC name of (E)-N'-[1-[[5-fluoro-7-(3,3,3-trifluoropropyl)-1H-indol-2-yl]methyl]-6-oxopyrimidin-5-yl]-N-methylhept-2-enediamide (CID 153403126) is (E)-N'-[1-[[5-fluoro-7-(3,3,3-trifluoropropyl)-1H-indol-2-yl]methyl]-6-oxopyrimidin-5-yl]-N-methylhept-2-enediamide.
What is the SMILES notation for (E)-N'-[1-[[5-fluoro-7-(3,3,3-trifluoropropyl)-1H-indol-2-yl]methyl]-6-oxopyrimidin-5-yl]-N-methylhept-2-enediamide?
The canonical SMILES for (E)-N'-[1-[[5-fluoro-7-(3,3,3-trifluoropropyl)-1H-indol-2-yl]methyl]-6-oxopyrimidin-5-yl]-N-methylhept-2-enediamide is CNC(=O)/C=C/CCCC(=O)Nc1cncn(Cc2cc3cc(F)cc(CCC(F)(F)F)c3[nH]2)c1=O.
What is the InChIKey of (E)-N'-[1-[[5-fluoro-7-(3,3,3-trifluoropropyl)-1H-indol-2-yl]methyl]-6-oxopyrimidin-5-yl]-N-methylhept-2-enediamide?
The InChIKey is SNTMEFHSVBQELC-HWKANZROSA-N. The full InChI is InChI=1S/C24H25F4N5O3/c1-29-20(34)5-3-2-4-6-21(35)32-19-12-30-14-33(23(19)36)13-18-11-16-10-17(25)9-15(22(16)31-18)7-8-24(26,27)28/h3,5,9-12,14,31H,2,4,6-8,13H2,1H3,(H,29,34)(H,32,35)/b5-3+.
What are the key properties of (E)-N'-[1-[[5-fluoro-7-(3,3,3-trifluoropropyl)-1H-indol-2-yl]methyl]-6-oxopyrimidin-5-yl]-N-methylhept-2-enediamide?
(E)-N'-[1-[[5-fluoro-7-(3,3,3-trifluoropropyl)-1H-indol-2-yl]methyl]-6-oxopyrimidin-5-yl]-N-methylhept-2-enediamide has a molecular weight of 507.49 g/mol, XLogP of 3.82, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-[1-[[5-fluoro-7-(3,3,3-trifluoropropyl)-1H-indol-2-yl]methyl]-6-oxopyrimidin-5-yl]-N-methylhept-2-enediamide is sourced from PubChem (CID 153403126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).