(E)-N-[7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide

C27H24FN5O2 — CID 135633971

IUPAC(E)-N-[7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)Nc1nc2n(n1)C(c1ccc(F)cc1)CC(c1ccccc1)N2
InChIInChI=1S/C27H24FN5O2/c1-35-24-10-6-5-9-20(24)13-16-25(34)30-26-31-27-29-22(18-7-3-2-4-8-18)17-23(33(27)32-26)19-11-14-21(28)15-12-19/h2-16,22-23H,17H2,1H3,(H2,29,30,31,32,34)/b16-13+
InChIKeyKBTPYVWJFZDQGY-DTQAZKPQSA-N
MW469.52 g/mol
LogP5.22
Rot. Bonds6

About (E)-N-[7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide

(E)-N-[7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 135633971) has the molecular formula C27H24FN5O2 and a molecular weight of 469.52 g/mol. Its IUPAC name is (E)-N-[7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID135633971
Molecular FormulaC27H24FN5O2
Molecular Weight469.52 g/mol
Exact Mass469.19
IUPAC Name(E)-N-[7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)Nc1nc2n(n1)C(c1ccc(F)cc1)CC(c1ccccc1)N2
InChIInChI=1S/C27H24FN5O2/c1-35-24-10-6-5-9-20(24)13-16-25(34)30-26-31-27-29-22(18-7-3-2-4-8-18)17-23(33(27)32-26)19-11-14-21(28)15-12-19/h2-16,22-23H,17H2,1H3,(H2,29,30,31,32,34)/b16-13+
InChIKeyKBTPYVWJFZDQGY-DTQAZKPQSA-N
XLogP5.22
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-[7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide with MolForge

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Related Compounds

(E)-3-(2-methoxyphenyl)-N-[(5S,7S)-7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide
CID 136791848
(E)-N-[(5R,7S)-7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 2005798
(E)-3-(4-fluorophenyl)-N-[(5S,7S)-7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide
CID 135956544
(E)-N-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 135634015
(E)-N-[(5S,7R)-7-(4-fluorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 2019830
N-[(5R,7S)-7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide
CID 135581504
N-[(5R,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide
CID 135956568
5-[[(5S,7S)-7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid
CID 2021163
5-[[(5R,7R)-5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate
CID 2009972
2-(3,4-dimethoxyphenyl)-N-[(5R,7R)-5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 2005662
N-[(5S,7S)-5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide
CID 135560869
N-[7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide
CID 664151

Frequently Asked Questions

What is the IUPAC name of (E)-N-[7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide (CID 135633971) is (E)-N-[7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1/C=C/C(=O)Nc1nc2n(n1)C(c1ccc(F)cc1)CC(c1ccccc1)N2.
What is the InChIKey of (E)-N-[7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is KBTPYVWJFZDQGY-DTQAZKPQSA-N. The full InChI is InChI=1S/C27H24FN5O2/c1-35-24-10-6-5-9-20(24)13-16-25(34)30-26-31-27-29-22(18-7-3-2-4-8-18)17-23(33(27)32-26)19-11-14-21(28)15-12-19/h2-16,22-23H,17H2,1H3,(H2,29,30,31,32,34)/b16-13+.
What are the key properties of (E)-N-[7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide?
(E)-N-[7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 469.52 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 135633971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).