N-[5-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[2-oxo-2-[[5-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]ethyl]cyclopropane-1-carboxamide

C44H38N10O3 — CID 91313932

IUPACN-[5-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[2-oxo-2-[[5-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]ethyl]cyclopropane-1-carboxamide
SMILESCN(Cc1cccnc1)c1ccc(-c2cccc3nc(NC(=O)C4(CC(=O)Nc5nc6cccc(-c7ccc(OCc8ccccc8)cc7)n6n5)CC4)nn23)cc1
InChIInChI=1S/C44H38N10O3/c1-52(28-31-10-7-25-45-27-31)34-19-15-32(16-20-34)36-11-5-14-39-47-43(51-54(36)39)49-41(56)44(23-24-44)26-40(55)48-42-46-38-13-6-12-37(53(38)50-42)33-17-21-35(22-18-33)57-29-30-8-3-2-4-9-30/h2-22,25,27H,23-24,26,28-29H2,1H3,(H,48,50,55)(H,49,51,56)
InChIKeyUZFBHHADUPIRIH-UHFFFAOYSA-N
MW754.86 g/mol
LogP7.46
Rot. Bonds13

About N-[5-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[2-oxo-2-[[5-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]ethyl]cyclopropane-1-carboxamide

N-[5-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[2-oxo-2-[[5-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]ethyl]cyclopropane-1-carboxamide (PubChem CID 91313932) has the molecular formula C44H38N10O3 and a molecular weight of 754.86 g/mol. Its IUPAC name is N-[5-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[2-oxo-2-[[5-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]ethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[5-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[2-oxo-2-[[5-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]ethyl]cyclopropane-1-carboxamide
PubChem CID91313932
Molecular FormulaC44H38N10O3
Molecular Weight754.86 g/mol
Exact Mass754.31
IUPAC NameN-[5-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[2-oxo-2-[[5-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]ethyl]cyclopropane-1-carboxamide
SMILESCN(Cc1cccnc1)c1ccc(-c2cccc3nc(NC(=O)C4(CC(=O)Nc5nc6cccc(-c7ccc(OCc8ccccc8)cc7)n6n5)CC4)nn23)cc1
InChIInChI=1S/C44H38N10O3/c1-52(28-31-10-7-25-45-27-31)34-19-15-32(16-20-34)36-11-5-14-39-47-43(51-54(36)39)49-41(56)44(23-24-44)26-40(55)48-42-46-38-13-6-12-37(53(38)50-42)33-17-21-35(22-18-33)57-29-30-8-3-2-4-9-30/h2-22,25,27H,23-24,26,28-29H2,1H3,(H,48,50,55)(H,49,51,56)
InChIKeyUZFBHHADUPIRIH-UHFFFAOYSA-N
XLogP7.46
TPSA143.94 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.86
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[5-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[2-oxo-2-[[5-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]ethyl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

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1-[4-[4-Amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(4-butylphenyl)urea
CID 137644378
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[6-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 162663650
n-(5-(4-((6-(Trifluoromethyl)pyridin-3-yl)methoxy)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide
CID 58374600
N-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-yl)-6-(4-(2-morpholinoethoxy)phenyl)imidazo[1,2-b]pyridazin-8-amine
CID 71526700
4-(3-(4-methoxybenzyl)-3,4-dihydro-5-oxa-1,2,2a1-triazaacenaphthylen-7-yl)-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
CID 118146042
4-[(5S)-5-[(4-methoxyphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 145713251
4-[(5R)-5-[(4-methoxyphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 145995647
4-(6-ethoxy-3-pyridinyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 71621686
N-(5-(4-(4-acetamidobenzyloxy)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide
CID 44625137

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[2-oxo-2-[[5-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]ethyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[5-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[2-oxo-2-[[5-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]ethyl]cyclopropane-1-carboxamide (CID 91313932) is N-[5-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[2-oxo-2-[[5-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]ethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[5-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[2-oxo-2-[[5-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]ethyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[5-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[2-oxo-2-[[5-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]ethyl]cyclopropane-1-carboxamide is CN(Cc1cccnc1)c1ccc(-c2cccc3nc(NC(=O)C4(CC(=O)Nc5nc6cccc(-c7ccc(OCc8ccccc8)cc7)n6n5)CC4)nn23)cc1.
What is the InChIKey of N-[5-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[2-oxo-2-[[5-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]ethyl]cyclopropane-1-carboxamide?
The InChIKey is UZFBHHADUPIRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N10O3/c1-52(28-31-10-7-25-45-27-31)34-19-15-32(16-20-34)36-11-5-14-39-47-43(51-54(36)39)49-41(56)44(23-24-44)26-40(55)48-42-46-38-13-6-12-37(53(38)50-42)33-17-21-35(22-18-33)57-29-30-8-3-2-4-9-30/h2-22,25,27H,23-24,26,28-29H2,1H3,(H,48,50,55)(H,49,51,56).
What are the key properties of N-[5-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[2-oxo-2-[[5-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]ethyl]cyclopropane-1-carboxamide?
N-[5-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[2-oxo-2-[[5-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]ethyl]cyclopropane-1-carboxamide has a molecular weight of 754.86 g/mol, XLogP of 7.46, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[2-oxo-2-[[5-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 91313932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).