oxan-4-amine;N-(oxan-4-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide;7-[(4-pyrazol-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid

C44H46N12O5 — CID 162018072

IUPACoxan-4-amine;N-(oxan-4-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide;7-[(4-pyrazol-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
SMILESNC1CCOCC1.O=C(NC1CCOCC1)c1cc(Cc2ccc(-n3cccn3)cc2)cc2ncnn12.O=C(O)c1cc(Cc2ccc(-n3cccn3)cc2)cc2ncnn12
InChIInChI=1S/C22H22N6O2.C17H13N5O2.C5H11NO/c29-22(26-18-6-10-30-11-7-18)20-13-17(14-21-23-15-25-28(20)21)12-16-2-4-19(5-3-16)27-9-1-8-24-27;23-17(24)15-9-13(10-16-18-11-20-22(15)16)8-12-2-4-14(5-3-12)21-7-1-6-19-21;6-5-1-3-7-4-2-5/h1-5,8-9,13-15,18H,6-7,10-12H2,(H,26,29);1-7,9-11H,8H2,(H,23,24);5H,1-4,6H2
InChIKeyYUJOTJIIKKBQKV-UHFFFAOYSA-N
MW822.93 g/mol
LogP4.74
Rot. Bonds9

About oxan-4-amine;N-(oxan-4-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide;7-[(4-pyrazol-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid

oxan-4-amine;N-(oxan-4-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide;7-[(4-pyrazol-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid (PubChem CID 162018072) has the molecular formula C44H46N12O5 and a molecular weight of 822.93 g/mol. Its IUPAC name is oxan-4-amine;N-(oxan-4-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide;7-[(4-pyrazol-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid.

Molecular Properties

Compound Nameoxan-4-amine;N-(oxan-4-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide;7-[(4-pyrazol-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
PubChem CID162018072
Molecular FormulaC44H46N12O5
Molecular Weight822.93 g/mol
Exact Mass822.37
IUPAC Nameoxan-4-amine;N-(oxan-4-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide;7-[(4-pyrazol-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
SMILESNC1CCOCC1.O=C(NC1CCOCC1)c1cc(Cc2ccc(-n3cccn3)cc2)cc2ncnn12.O=C(O)c1cc(Cc2ccc(-n3cccn3)cc2)cc2ncnn12
InChIInChI=1S/C22H22N6O2.C17H13N5O2.C5H11NO/c29-22(26-18-6-10-30-11-7-18)20-13-17(14-21-23-15-25-28(20)21)12-16-2-4-19(5-3-16)27-9-1-8-24-27;23-17(24)15-9-13(10-16-18-11-20-22(15)16)8-12-2-4-14(5-3-12)21-7-1-6-19-21;6-5-1-3-7-4-2-5/h1-5,8-9,13-15,18H,6-7,10-12H2,(H,26,29);1-7,9-11H,8H2,(H,23,24);5H,1-4,6H2
InChIKeyYUJOTJIIKKBQKV-UHFFFAOYSA-N
XLogP4.74
TPSA206.90 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.93
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze oxan-4-amine;N-(oxan-4-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide;7-[(4-pyrazol-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid with MolForge

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Related Compounds

2-(3-(Hydroxymethyl)-4-(8-((5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino)imidazo[1,2-b]pyridazin-6-yl)pyridin-2-yl)-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-one
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US10759793, Example 79
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US10640495, Example I-369
CID 135226373
US11566028, Example 57
CID 167844889
N-({3'-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-ylmethyl]-6-fluoro-3-biphenylyl}methyl)-N'-{[1,6-diethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]methyl}-2,6-pyridinedicarboxamide
CID 44192217
1-(2-Amino-1-morpholin-4-yl-2-oxoethyl)-6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 66992470
(2S)-4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 68911509
2-N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide
CID 68911708
2-(5-Fluoro-2-(hydroxymethyl)-3-(8-(5-(4-(oxetan-3-yl)piperazin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)phenyl)-3,4,6,7,8,9-hexahydro-pyrazino[1,2-a]indol-1(2H)-one
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4-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]benzoic acid
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4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid
CID 146599352
4-[3-(difluoromethyl)-4-[[5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid
CID 150438375

Frequently Asked Questions

What is the IUPAC name of oxan-4-amine;N-(oxan-4-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide;7-[(4-pyrazol-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid?
The IUPAC name of oxan-4-amine;N-(oxan-4-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide;7-[(4-pyrazol-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid (CID 162018072) is oxan-4-amine;N-(oxan-4-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide;7-[(4-pyrazol-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid.
What is the SMILES notation for oxan-4-amine;N-(oxan-4-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide;7-[(4-pyrazol-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid?
The canonical SMILES for oxan-4-amine;N-(oxan-4-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide;7-[(4-pyrazol-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid is NC1CCOCC1.O=C(NC1CCOCC1)c1cc(Cc2ccc(-n3cccn3)cc2)cc2ncnn12.O=C(O)c1cc(Cc2ccc(-n3cccn3)cc2)cc2ncnn12.
What is the InChIKey of oxan-4-amine;N-(oxan-4-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide;7-[(4-pyrazol-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid?
The InChIKey is YUJOTJIIKKBQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2.C17H13N5O2.C5H11NO/c29-22(26-18-6-10-30-11-7-18)20-13-17(14-21-23-15-25-28(20)21)12-16-2-4-19(5-3-16)27-9-1-8-24-27;23-17(24)15-9-13(10-16-18-11-20-22(15)16)8-12-2-4-14(5-3-12)21-7-1-6-19-21;6-5-1-3-7-4-2-5/h1-5,8-9,13-15,18H,6-7,10-12H2,(H,26,29);1-7,9-11H,8H2,(H,23,24);5H,1-4,6H2.
What are the key properties of oxan-4-amine;N-(oxan-4-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide;7-[(4-pyrazol-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid?
oxan-4-amine;N-(oxan-4-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide;7-[(4-pyrazol-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid has a molecular weight of 822.93 g/mol, XLogP of 4.74, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-amine;N-(oxan-4-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide;7-[(4-pyrazol-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid is sourced from PubChem (CID 162018072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).