N,N-dimethyl-4-[[8-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;ethane;methyl 4-[[8-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate

C55H61N11O5 — CID 143929544

IUPACN,N-dimethyl-4-[[8-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;ethane;methyl 4-[[8-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate
SMILESCC.CN(C)C(=O)c1ccc(Nc2nc3c(-c4ccc(C(=O)N5CCCCC5)cc4)cccn3n2)cc1.COC(=O)c1ccc(NC2N=C3C(c4ccc(C(=O)N5CCCCC5)cc4)=CC=CN3N2)cc1
InChIInChI=1S/C27H28N6O2.C26H27N5O3.C2H6/c1-31(2)25(34)20-12-14-22(15-13-20)28-27-29-24-23(7-6-18-33(24)30-27)19-8-10-21(11-9-19)26(35)32-16-4-3-5-17-32;1-34-25(33)20-11-13-21(14-12-20)27-26-28-23-22(6-5-17-31(23)29-26)18-7-9-19(10-8-18)24(32)30-15-3-2-4-16-30;1-2/h6-15,18H,3-5,16-17H2,1-2H3,(H,28,30);5-14,17,26-27,29H,2-4,15-16H2,1H3;1-2H3
InChIKeyGVJRQTRYRZRPID-UHFFFAOYSA-N
MW956.17 g/mol
LogP9.12
Rot. Bonds10

About N,N-dimethyl-4-[[8-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;ethane;methyl 4-[[8-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate

N,N-dimethyl-4-[[8-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;ethane;methyl 4-[[8-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate (PubChem CID 143929544) has the molecular formula C55H61N11O5 and a molecular weight of 956.17 g/mol. Its IUPAC name is N,N-dimethyl-4-[[8-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;ethane;methyl 4-[[8-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate.

Molecular Properties

Compound NameN,N-dimethyl-4-[[8-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;ethane;methyl 4-[[8-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate
PubChem CID143929544
Molecular FormulaC55H61N11O5
Molecular Weight956.17 g/mol
Exact Mass955.49
IUPAC NameN,N-dimethyl-4-[[8-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;ethane;methyl 4-[[8-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate
SMILESCC.CN(C)C(=O)c1ccc(Nc2nc3c(-c4ccc(C(=O)N5CCCCC5)cc4)cccn3n2)cc1.COC(=O)c1ccc(NC2N=C3C(c4ccc(C(=O)N5CCCCC5)cc4)=CC=CN3N2)cc1
InChIInChI=1S/C27H28N6O2.C26H27N5O3.C2H6/c1-31(2)25(34)20-12-14-22(15-13-20)28-27-29-24-23(7-6-18-33(24)30-27)19-8-10-21(11-9-19)26(35)32-16-4-3-5-17-32;1-34-25(33)20-11-13-21(14-12-20)27-26-28-23-22(6-5-17-31(23)29-26)18-7-9-19(10-8-18)24(32)30-15-3-2-4-16-30;1-2/h6-15,18H,3-5,16-17H2,1-2H3,(H,28,30);5-14,17,26-27,29H,2-4,15-16H2,1H3;1-2H3
InChIKeyGVJRQTRYRZRPID-UHFFFAOYSA-N
XLogP9.12
TPSA169.11 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.17
LogP ≤ 59.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze N,N-dimethyl-4-[[8-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;ethane;methyl 4-[[8-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[8-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;ethane;methyl 4-[[8-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate?
The IUPAC name of N,N-dimethyl-4-[[8-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;ethane;methyl 4-[[8-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate (CID 143929544) is N,N-dimethyl-4-[[8-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;ethane;methyl 4-[[8-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate.
What is the SMILES notation for N,N-dimethyl-4-[[8-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;ethane;methyl 4-[[8-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate?
The canonical SMILES for N,N-dimethyl-4-[[8-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;ethane;methyl 4-[[8-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate is CC.CN(C)C(=O)c1ccc(Nc2nc3c(-c4ccc(C(=O)N5CCCCC5)cc4)cccn3n2)cc1.COC(=O)c1ccc(NC2N=C3C(c4ccc(C(=O)N5CCCCC5)cc4)=CC=CN3N2)cc1.
What is the InChIKey of N,N-dimethyl-4-[[8-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;ethane;methyl 4-[[8-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate?
The InChIKey is GVJRQTRYRZRPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2.C26H27N5O3.C2H6/c1-31(2)25(34)20-12-14-22(15-13-20)28-27-29-24-23(7-6-18-33(24)30-27)19-8-10-21(11-9-19)26(35)32-16-4-3-5-17-32;1-34-25(33)20-11-13-21(14-12-20)27-26-28-23-22(6-5-17-31(23)29-26)18-7-9-19(10-8-18)24(32)30-15-3-2-4-16-30;1-2/h6-15,18H,3-5,16-17H2,1-2H3,(H,28,30);5-14,17,26-27,29H,2-4,15-16H2,1H3;1-2H3.
What are the key properties of N,N-dimethyl-4-[[8-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;ethane;methyl 4-[[8-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate?
N,N-dimethyl-4-[[8-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;ethane;methyl 4-[[8-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate has a molecular weight of 956.17 g/mol, XLogP of 9.12, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[8-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;ethane;methyl 4-[[8-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate is sourced from PubChem (CID 143929544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).