5-[[(5R,7S)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate

C22H20ClFN5O3- — CID 2012908

IUPAC5-[[(5R,7S)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate
SMILESO=C([O-])CCCC(=O)Nc1nc2n(n1)[C@H](c1ccc(F)cc1)C[C@H](c1ccc(Cl)cc1)N2
InChIInChI=1S/C22H21ClFN5O3/c23-15-8-4-13(5-9-15)17-12-18(14-6-10-16(24)11-7-14)29-22(25-17)27-21(28-29)26-19(30)2-1-3-20(31)32/h4-11,17-18H,1-3,12H2,(H,31,32)(H2,25,26,27,28,30)/p-1/t17-,18+/m1/s1
InChIKeyXLRLFIUCEYIOFK-MSOLQXFVSA-M
MW456.89 g/mol
LogP3.08
Rot. Bonds7

About 5-[[(5R,7S)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate

5-[[(5R,7S)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate (PubChem CID 2012908) has the molecular formula C22H20ClFN5O3- and a molecular weight of 456.89 g/mol. Its IUPAC name is 5-[[(5R,7S)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name5-[[(5R,7S)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate
PubChem CID2012908
Molecular FormulaC22H20ClFN5O3-
Molecular Weight456.89 g/mol
Exact Mass456.12
IUPAC Name5-[[(5R,7S)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate
SMILESO=C([O-])CCCC(=O)Nc1nc2n(n1)[C@H](c1ccc(F)cc1)C[C@H](c1ccc(Cl)cc1)N2
InChIInChI=1S/C22H21ClFN5O3/c23-15-8-4-13(5-9-15)17-12-18(14-6-10-16(24)11-7-14)29-22(25-17)27-21(28-29)26-19(30)2-1-3-20(31)32/h4-11,17-18H,1-3,12H2,(H,31,32)(H2,25,26,27,28,30)/p-1/t17-,18+/m1/s1
InChIKeyXLRLFIUCEYIOFK-MSOLQXFVSA-M
XLogP3.08
TPSA111.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.89
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[(5R,7S)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate with MolForge

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Related Compounds

5-[[(5R,7S)-7-(4-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid
CID 136919445
N-[(5R,7R)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylacetamide
CID 2010626
N-[(5S,7R)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylacetamide
CID 2010625
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
N-[(5R,7S)-7-(4-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide
CID 135910755
N-[(5S,7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide
CID 2019552
N-[(5R,7S)-5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide
CID 136705011
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-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(4-methoxyphenyl)acetamide
CID 136822562
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-[[(5S,7R)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate
CID 135774203
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

Frequently Asked Questions

What is the IUPAC name of 5-[[(5R,7S)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate?
The IUPAC name of 5-[[(5R,7S)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate (CID 2012908) is 5-[[(5R,7S)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate.
What is the SMILES notation for 5-[[(5R,7S)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate?
The canonical SMILES for 5-[[(5R,7S)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate is O=C([O-])CCCC(=O)Nc1nc2n(n1)[C@H](c1ccc(F)cc1)C[C@H](c1ccc(Cl)cc1)N2.
What is the InChIKey of 5-[[(5R,7S)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate?
The InChIKey is XLRLFIUCEYIOFK-MSOLQXFVSA-M. The full InChI is InChI=1S/C22H21ClFN5O3/c23-15-8-4-13(5-9-15)17-12-18(14-6-10-16(24)11-7-14)29-22(25-17)27-21(28-29)26-19(30)2-1-3-20(31)32/h4-11,17-18H,1-3,12H2,(H,31,32)(H2,25,26,27,28,30)/p-1/t17-,18+/m1/s1.
What are the key properties of 5-[[(5R,7S)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate?
5-[[(5R,7S)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate has a molecular weight of 456.89 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5R,7S)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 2012908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).