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

C23H21N5O3 — CID 135560869

IUPACN-[(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
SMILESCOc1ccc([C@@H]2C[C@@H](c3ccccc3)n3nc(NC(=O)c4ccco4)nc3N2)cc1
InChIInChI=1S/C23H21N5O3/c1-30-17-11-9-15(10-12-17)18-14-19(16-6-3-2-4-7-16)28-23(24-18)26-22(27-28)25-21(29)20-8-5-13-31-20/h2-13,18-19H,14H2,1H3,(H2,24,25,26,27,29)/t18-,19-/m0/s1
InChIKeyOUUHGPLUKUYUEN-OALUTQOASA-N
MW415.45 g/mol
LogP4.28
Rot. Bonds5

About 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

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 (PubChem CID 135560869) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID135560869
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC NameN-[(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
SMILESCOc1ccc([C@@H]2C[C@@H](c3ccccc3)n3nc(NC(=O)c4ccco4)nc3N2)cc1
InChIInChI=1S/C23H21N5O3/c1-30-17-11-9-15(10-12-17)18-14-19(16-6-3-2-4-7-16)28-23(24-18)26-22(27-28)25-21(29)20-8-5-13-31-20/h2-13,18-19H,14H2,1H3,(H2,24,25,26,27,29)/t18-,19-/m0/s1
InChIKeyOUUHGPLUKUYUEN-OALUTQOASA-N
XLogP4.28
TPSA94.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

N-[7-(4-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide
CID 3844567
N-[(5S,7S)-5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide
CID 135910746
N-[(5S,7S)-5,7-bis(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide
CID 135910759
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,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide
CID 135817089
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
N-[(5R,7R)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide
CID 136752683
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
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-[(5R,7R)-5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(4-methoxyphenyl)acetamide
CID 136752632
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-[[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc([C@@H]2C[C@@H](c3ccccc3)n3nc(NC(=O)c4ccco4)nc3N2)cc1.
What is the InChIKey of 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?
The InChIKey is OUUHGPLUKUYUEN-OALUTQOASA-N. The full InChI is InChI=1S/C23H21N5O3/c1-30-17-11-9-15(10-12-17)18-14-19(16-6-3-2-4-7-16)28-23(24-18)26-22(27-28)25-21(29)20-8-5-13-31-20/h2-13,18-19H,14H2,1H3,(H2,24,25,26,27,29)/t18-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 415.45 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135560869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).