N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid

C42H43N11O3 — CID 159728837

IUPACN-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid
SMILESCc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(-n3ncnc3C(C)C)c2)nc1.Cc1ccc(-c2cc(C(=O)O)cc(-n3ncnc3C(C)C)c2)nc1
InChIInChI=1S/C24H25N7O.C18H18N4O2/c1-15(2)23-29-14-30-31(23)21-8-18(22-6-5-16(3)10-27-22)7-19(9-21)24(32)28-13-20-12-25-17(4)11-26-20;1-11(2)17-20-10-21-22(17)15-7-13(6-14(8-15)18(23)24)16-5-4-12(3)9-19-16/h5-12,14-15H,13H2,1-4H3,(H,28,32);4-11H,1-3H3,(H,23,24)
InChIKeyNAZCMYIRSGLFCT-UHFFFAOYSA-N
MW749.88 g/mol
LogP7.25
Rot. Bonds10

About N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid

N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid (PubChem CID 159728837) has the molecular formula C42H43N11O3 and a molecular weight of 749.88 g/mol. Its IUPAC name is N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid.

Molecular Properties

Compound NameN-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid
PubChem CID159728837
Molecular FormulaC42H43N11O3
Molecular Weight749.88 g/mol
Exact Mass749.36
IUPAC NameN-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid
SMILESCc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(-n3ncnc3C(C)C)c2)nc1.Cc1ccc(-c2cc(C(=O)O)cc(-n3ncnc3C(C)C)c2)nc1
InChIInChI=1S/C24H25N7O.C18H18N4O2/c1-15(2)23-29-14-30-31(23)21-8-18(22-6-5-16(3)10-27-22)7-19(9-21)24(32)28-13-20-12-25-17(4)11-26-20;1-11(2)17-20-10-21-22(17)15-7-13(6-14(8-15)18(23)24)16-5-4-12(3)9-19-16/h5-12,14-15H,13H2,1-4H3,(H,28,32);4-11H,1-3H3,(H,23,24)
InChIKeyNAZCMYIRSGLFCT-UHFFFAOYSA-N
XLogP7.25
TPSA179.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.88
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid with MolForge

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Related Compounds

US10214537, Example 13
CID 132210105
3-(8-(6-(3,5-Dimethylpiperidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525361
3-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525520
4-[[3-[8-[[6-(2-Methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid
CID 71525522
3-(8-(6-(2-(Hydroxymethyl)pyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525709
3-[8-[(6-Pyrrolidin-1-yl-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
CID 71525711
(S)-2-methyl-3-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525712
3-(8-(6-(3-Aza-bicyclo[3.1.0]hexan-3-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525713
3-(8-(6-(2-(Methoxymethyl)pyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525898
(S)-3-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71526081
3-[8-[[6-(3,3-Dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
CID 71526262
3-(8-(6-(2,5-Dimethylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71526263

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid?
The IUPAC name of N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid (CID 159728837) is N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid.
What is the SMILES notation for N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid?
The canonical SMILES for N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid is Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(-n3ncnc3C(C)C)c2)nc1.Cc1ccc(-c2cc(C(=O)O)cc(-n3ncnc3C(C)C)c2)nc1.
What is the InChIKey of N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid?
The InChIKey is NAZCMYIRSGLFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O.C18H18N4O2/c1-15(2)23-29-14-30-31(23)21-8-18(22-6-5-16(3)10-27-22)7-19(9-21)24(32)28-13-20-12-25-17(4)11-26-20;1-11(2)17-20-10-21-22(17)15-7-13(6-14(8-15)18(23)24)16-5-4-12(3)9-19-16/h5-12,14-15H,13H2,1-4H3,(H,28,32);4-11H,1-3H3,(H,23,24).
What are the key properties of N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid?
N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid has a molecular weight of 749.88 g/mol, XLogP of 7.25, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid is sourced from PubChem (CID 159728837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).