(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

C28H26FN5O2 — CID 2019830

IUPAC(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
SMILESCOc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@@H](c2ccc(F)cc2)C[C@@H](c2ccc(C)cc2)N3)cc1
InChIInChI=1S/C28H26FN5O2/c1-18-3-8-20(9-4-18)24-17-25(21-10-12-22(29)13-11-21)34-28(30-24)32-27(33-34)31-26(35)16-7-19-5-14-23(36-2)15-6-19/h3-16,24-25H,17H2,1-2H3,(H2,30,31,32,33,35)/b16-7+/t24-,25+/m0/s1
InChIKeyWQPRQOKXJIPKOR-QQSUUACUSA-N
MW483.55 g/mol
LogP5.53
Rot. Bonds6

About (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

(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 (PubChem CID 2019830) has the molecular formula C28H26FN5O2 and a molecular weight of 483.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID2019830
Molecular FormulaC28H26FN5O2
Molecular Weight483.55 g/mol
Exact Mass483.21
IUPAC Name(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
SMILESCOc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@@H](c2ccc(F)cc2)C[C@@H](c2ccc(C)cc2)N3)cc1
InChIInChI=1S/C28H26FN5O2/c1-18-3-8-20(9-4-18)24-17-25(21-10-12-22(29)13-11-21)34-28(30-24)32-27(33-34)31-26(35)16-7-19-5-14-23(36-2)15-6-19/h3-16,24-25H,17H2,1-2H3,(H2,30,31,32,33,35)/b16-7+/t24-,25+/m0/s1
InChIKeyWQPRQOKXJIPKOR-QQSUUACUSA-N
XLogP5.53
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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-[(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)-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-[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
(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
2-(4-methoxyphenyl)-N-[(5R,7R)-7-(4-methylphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 2015230
N-[(5R,7S)-5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 2017918
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
2-(3,4-dimethoxyphenyl)-N-[(5R,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 136791842
(E)-N-[(7S)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 136721605
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
N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 4680782

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@@H](c2ccc(F)cc2)C[C@@H](c2ccc(C)cc2)N3)cc1.
What is the InChIKey of (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?
The InChIKey is WQPRQOKXJIPKOR-QQSUUACUSA-N. The full InChI is InChI=1S/C28H26FN5O2/c1-18-3-8-20(9-4-18)24-17-25(21-10-12-22(29)13-11-21)34-28(30-24)32-27(33-34)31-26(35)16-7-19-5-14-23(36-2)15-6-19/h3-16,24-25H,17H2,1-2H3,(H2,30,31,32,33,35)/b16-7+/t24-,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 483.55 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 2019830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).