[4-[[8-[4-cyclohexa-1,5-dien-1-yl-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(2-penta-1,3-dien-3-ylpyrrolidin-1-yl)methanone

C34H40N6O2 — CID 123608439

IUPAC[4-[[8-[4-cyclohexa-1,5-dien-1-yl-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(2-penta-1,3-dien-3-ylpyrrolidin-1-yl)methanone
SMILESC=CC(=CC)C1CCCN1C(=O)c1ccc(Nc2nc3c(N4CCC(CO)(C5=CCCC=C5)CC4)cccn3n2)cc1
InChIInChI=1S/C34H40N6O2/c1-3-25(4-2)29-12-8-20-39(29)32(42)26-14-16-28(17-15-26)35-33-36-31-30(13-9-21-40(31)37-33)38-22-18-34(24-41,19-23-38)27-10-6-5-7-11-27/h3-4,6,9-11,13-17,21,29,41H,1,5,7-8,12,18-20,22-24H2,2H3,(H,35,37)
InChIKeyUZMMKZRBVRGXID-UHFFFAOYSA-N
MW564.73 g/mol
LogP6.07
Rot. Bonds8

About [4-[[8-[4-cyclohexa-1,5-dien-1-yl-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(2-penta-1,3-dien-3-ylpyrrolidin-1-yl)methanone

[4-[[8-[4-cyclohexa-1,5-dien-1-yl-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(2-penta-1,3-dien-3-ylpyrrolidin-1-yl)methanone (PubChem CID 123608439) has the molecular formula C34H40N6O2 and a molecular weight of 564.73 g/mol. Its IUPAC name is [4-[[8-[4-cyclohexa-1,5-dien-1-yl-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(2-penta-1,3-dien-3-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[8-[4-cyclohexa-1,5-dien-1-yl-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(2-penta-1,3-dien-3-ylpyrrolidin-1-yl)methanone
PubChem CID123608439
Molecular FormulaC34H40N6O2
Molecular Weight564.73 g/mol
Exact Mass564.32
IUPAC Name[4-[[8-[4-cyclohexa-1,5-dien-1-yl-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(2-penta-1,3-dien-3-ylpyrrolidin-1-yl)methanone
SMILESC=CC(=CC)C1CCCN1C(=O)c1ccc(Nc2nc3c(N4CCC(CO)(C5=CCCC=C5)CC4)cccn3n2)cc1
InChIInChI=1S/C34H40N6O2/c1-3-25(4-2)29-12-8-20-39(29)32(42)26-14-16-28(17-15-26)35-33-36-31-30(13-9-21-40(31)37-33)38-22-18-34(24-41,19-23-38)27-10-6-5-7-11-27/h3-4,6,9-11,13-17,21,29,41H,1,5,7-8,12,18-20,22-24H2,2H3,(H,35,37)
InChIKeyUZMMKZRBVRGXID-UHFFFAOYSA-N
XLogP6.07
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [4-[[8-[4-cyclohexa-1,5-dien-1-yl-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(2-penta-1,3-dien-3-ylpyrrolidin-1-yl)methanone with MolForge

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Related Compounds

4-[[8-[4-(4-chlorophenyl)-4-(isocyanomethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 140729115
[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-[4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]methanone
CID 139362671
[1-[2-(2,3-dihydro-1H-pyrazol-4-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-methylphenyl)piperidin-4-yl]methanol
CID 145148004
4-[[8-[4-(4-chlorophenyl)-4-(2,2-difluoroethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzaldehyde;N,N,1-trimethylpiperidin-4-amine
CID 144801813
[4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 149366317
ethyl 4-[2-[4-(2,8-diazaspiro[4.5]decane-2-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 121434831
ethyl 4-[2-[4-(2,8-diazaspiro[4.5]decane-8-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 121434783
4,4,4-trifluoro-1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 121434816
ethyl 4-[2-[4-[6-azaspiro[2.5]octan-2-yl(methyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 121434909
4-[[8-(3,4-difluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199040
ethyl 4-[2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 121434894
1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 43239530

Frequently Asked Questions

What is the IUPAC name of [4-[[8-[4-cyclohexa-1,5-dien-1-yl-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(2-penta-1,3-dien-3-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [4-[[8-[4-cyclohexa-1,5-dien-1-yl-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(2-penta-1,3-dien-3-ylpyrrolidin-1-yl)methanone (CID 123608439) is [4-[[8-[4-cyclohexa-1,5-dien-1-yl-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(2-penta-1,3-dien-3-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-[[8-[4-cyclohexa-1,5-dien-1-yl-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(2-penta-1,3-dien-3-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [4-[[8-[4-cyclohexa-1,5-dien-1-yl-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(2-penta-1,3-dien-3-ylpyrrolidin-1-yl)methanone is C=CC(=CC)C1CCCN1C(=O)c1ccc(Nc2nc3c(N4CCC(CO)(C5=CCCC=C5)CC4)cccn3n2)cc1.
What is the InChIKey of [4-[[8-[4-cyclohexa-1,5-dien-1-yl-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(2-penta-1,3-dien-3-ylpyrrolidin-1-yl)methanone?
The InChIKey is UZMMKZRBVRGXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O2/c1-3-25(4-2)29-12-8-20-39(29)32(42)26-14-16-28(17-15-26)35-33-36-31-30(13-9-21-40(31)37-33)38-22-18-34(24-41,19-23-38)27-10-6-5-7-11-27/h3-4,6,9-11,13-17,21,29,41H,1,5,7-8,12,18-20,22-24H2,2H3,(H,35,37).
What are the key properties of [4-[[8-[4-cyclohexa-1,5-dien-1-yl-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(2-penta-1,3-dien-3-ylpyrrolidin-1-yl)methanone?
[4-[[8-[4-cyclohexa-1,5-dien-1-yl-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(2-penta-1,3-dien-3-ylpyrrolidin-1-yl)methanone has a molecular weight of 564.73 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[8-[4-cyclohexa-1,5-dien-1-yl-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(2-penta-1,3-dien-3-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 123608439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).