7-N-[(1R)-2-amino-1-(4-carbamoylphenyl)-2-oxoethyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C23H18ClFN8O4 — CID 59461116

IUPAC7-N-[(1R)-2-amino-1-(4-carbamoylphenyl)-2-oxoethyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESNC(=O)c1ccc([C@@H](NC(=O)c2cc(C(=O)NCc3ccc(F)c(Cl)c3)nc3ncnn23)C(N)=O)cc1
InChIInChI=1S/C23H18ClFN8O4/c24-14-7-11(1-6-15(14)25)9-28-21(36)16-8-17(33-23(31-16)29-10-30-33)22(37)32-18(20(27)35)12-2-4-13(5-3-12)19(26)34/h1-8,10,18H,9H2,(H2,26,34)(H2,27,35)(H,28,36)(H,32,37)/t18-/m1/s1
InChIKeyQTUSMULJURJVDX-GOSISDBHSA-N
MW524.90 g/mol
LogP0.90
Rot. Bonds8

About 7-N-[(1R)-2-amino-1-(4-carbamoylphenyl)-2-oxoethyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(1R)-2-amino-1-(4-carbamoylphenyl)-2-oxoethyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461116) has the molecular formula C23H18ClFN8O4 and a molecular weight of 524.90 g/mol. Its IUPAC name is 7-N-[(1R)-2-amino-1-(4-carbamoylphenyl)-2-oxoethyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(1R)-2-amino-1-(4-carbamoylphenyl)-2-oxoethyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59461116
Molecular FormulaC23H18ClFN8O4
Molecular Weight524.90 g/mol
Exact Mass524.11
IUPAC Name7-N-[(1R)-2-amino-1-(4-carbamoylphenyl)-2-oxoethyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESNC(=O)c1ccc([C@@H](NC(=O)c2cc(C(=O)NCc3ccc(F)c(Cl)c3)nc3ncnn23)C(N)=O)cc1
InChIInChI=1S/C23H18ClFN8O4/c24-14-7-11(1-6-15(14)25)9-28-21(36)16-8-17(33-23(31-16)29-10-30-33)22(37)32-18(20(27)35)12-2-4-13(5-3-12)19(26)34/h1-8,10,18H,9H2,(H2,26,34)(H2,27,35)(H,28,36)(H,32,37)/t18-/m1/s1
InChIKeyQTUSMULJURJVDX-GOSISDBHSA-N
XLogP0.90
TPSA187.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.90
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 7-N-[(1R)-2-amino-1-(4-carbamoylphenyl)-2-oxoethyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Related Compounds

MMP Inhibitor, 6
CID 12000721
3-(3-chlorophenyl)-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 44524414
2-[(3-Chlorophenyl)methyl]-7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 155534129
(3-Chloro-4-fluorophenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 118471014
2-[(3-chlorophenyl)methyl]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one
CID 146634736
2-[(3-chlorophenyl)methyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one
CID 146634738
US12409171, Name RG-0013047
CID 155424514
N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide
CID 118045229
N-[2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide
CID 118045231
N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluorobenzamide
CID 118045975
N-[(1R)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide
CID 118046197
N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,5-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide
CID 118046611

Frequently Asked Questions

What is the IUPAC name of 7-N-[(1R)-2-amino-1-(4-carbamoylphenyl)-2-oxoethyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(1R)-2-amino-1-(4-carbamoylphenyl)-2-oxoethyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461116) is 7-N-[(1R)-2-amino-1-(4-carbamoylphenyl)-2-oxoethyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(1R)-2-amino-1-(4-carbamoylphenyl)-2-oxoethyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(1R)-2-amino-1-(4-carbamoylphenyl)-2-oxoethyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is NC(=O)c1ccc([C@@H](NC(=O)c2cc(C(=O)NCc3ccc(F)c(Cl)c3)nc3ncnn23)C(N)=O)cc1.
What is the InChIKey of 7-N-[(1R)-2-amino-1-(4-carbamoylphenyl)-2-oxoethyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is QTUSMULJURJVDX-GOSISDBHSA-N. The full InChI is InChI=1S/C23H18ClFN8O4/c24-14-7-11(1-6-15(14)25)9-28-21(36)16-8-17(33-23(31-16)29-10-30-33)22(37)32-18(20(27)35)12-2-4-13(5-3-12)19(26)34/h1-8,10,18H,9H2,(H2,26,34)(H2,27,35)(H,28,36)(H,32,37)/t18-/m1/s1.
What are the key properties of 7-N-[(1R)-2-amino-1-(4-carbamoylphenyl)-2-oxoethyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(1R)-2-amino-1-(4-carbamoylphenyl)-2-oxoethyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 524.90 g/mol, XLogP of 0.90, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(1R)-2-amino-1-(4-carbamoylphenyl)-2-oxoethyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59461116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).