(3E,8E)-7-[[5-[[(2E,4Z)-4-chloro-2-ethyl-5-fluorohexa-2,4-dienyl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-8-methyldeca-3,8-dienoic acid

C26H32ClFN6O4 — CID 143346555

IUPAC(3E,8E)-7-[[5-[[(2E,4Z)-4-chloro-2-ethyl-5-fluorohexa-2,4-dienyl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-8-methyldeca-3,8-dienoic acid
SMILESC/C=C(\C)C(CC/C=C/CC(=O)O)NC(=O)c1cc(C(=O)NC/C(=C/C(Cl)=C(\C)F)CC)nc2ncnn12
InChIInChI=1S/C26H32ClFN6O4/c1-5-16(3)20(10-8-7-9-11-23(35)36)32-25(38)22-13-21(33-26-30-15-31-34(22)26)24(37)29-14-18(6-2)12-19(27)17(4)28/h5,7,9,12-13,15,20H,6,8,10-11,14H2,1-4H3,(H,29,37)(H,32,38)(H,35,36)/b9-7+,16-5+,18-12+,19-17-
InChIKeyBTKUEFJIUCWIRB-XHNVITDSSA-N
MW547.03 g/mol
LogP4.51
Rot. Bonds13

About (3E,8E)-7-[[5-[[(2E,4Z)-4-chloro-2-ethyl-5-fluorohexa-2,4-dienyl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-8-methyldeca-3,8-dienoic acid

(3E,8E)-7-[[5-[[(2E,4Z)-4-chloro-2-ethyl-5-fluorohexa-2,4-dienyl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-8-methyldeca-3,8-dienoic acid (PubChem CID 143346555) has the molecular formula C26H32ClFN6O4 and a molecular weight of 547.03 g/mol. Its IUPAC name is (3E,8E)-7-[[5-[[(2E,4Z)-4-chloro-2-ethyl-5-fluorohexa-2,4-dienyl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-8-methyldeca-3,8-dienoic acid.

Molecular Properties

Compound Name(3E,8E)-7-[[5-[[(2E,4Z)-4-chloro-2-ethyl-5-fluorohexa-2,4-dienyl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-8-methyldeca-3,8-dienoic acid
PubChem CID143346555
Molecular FormulaC26H32ClFN6O4
Molecular Weight547.03 g/mol
Exact Mass546.22
IUPAC Name(3E,8E)-7-[[5-[[(2E,4Z)-4-chloro-2-ethyl-5-fluorohexa-2,4-dienyl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-8-methyldeca-3,8-dienoic acid
SMILESC/C=C(\C)C(CC/C=C/CC(=O)O)NC(=O)c1cc(C(=O)NC/C(=C/C(Cl)=C(\C)F)CC)nc2ncnn12
InChIInChI=1S/C26H32ClFN6O4/c1-5-16(3)20(10-8-7-9-11-23(35)36)32-25(38)22-13-21(33-26-30-15-31-34(22)26)24(37)29-14-18(6-2)12-19(27)17(4)28/h5,7,9,12-13,15,20H,6,8,10-11,14H2,1-4H3,(H,29,37)(H,32,38)(H,35,36)/b9-7+,16-5+,18-12+,19-17-
InChIKeyBTKUEFJIUCWIRB-XHNVITDSSA-N
XLogP4.51
TPSA138.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.03
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3E,8E)-7-[[5-[[(2E,4Z)-4-chloro-2-ethyl-5-fluorohexa-2,4-dienyl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-8-methyldeca-3,8-dienoic acid with MolForge

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Related Compounds

5-[(4-Fluoro-3,3-dimethylcyclohexa-1,5-dien-1-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 70320619
5-[(4-Fluoro-3-methylcyclohexa-1,3-dien-1-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 143343704
(3Z)-3-[(2E)-2-ethylidene-3-[[5-[[(2E,3Z,5E)-2-ethylidene-6-(trifluoromethoxy)hepta-3,5-dienyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]butanoic acid
CID 143344500
5-N-[(3Z,5E)-6-cyano-3-methylsulfanylhexa-3,5-dien-2-yl]-7-N-[(3E,8E)-4,9-dimethyl-11-oxoundeca-1,3,8-trien-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;ethane;methanol
CID 143344544
(3E,8E)-7-[[5-[[(2E,4Z)-4-chloro-2-ethyl-5-fluorohexa-2,4-dienyl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-8-methyldeca-3,8-dienoic acid;ethane
CID 143346554
5-N-[(3Z,5E)-6-cyano-3-methylsulfanylhexa-3,5-dien-2-yl]-7-N-[(3E,8E)-4,9-dimethyl-11-oxoundeca-1,3,8-trien-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143344545

Frequently Asked Questions

What is the IUPAC name of (3E,8E)-7-[[5-[[(2E,4Z)-4-chloro-2-ethyl-5-fluorohexa-2,4-dienyl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-8-methyldeca-3,8-dienoic acid?
The IUPAC name of (3E,8E)-7-[[5-[[(2E,4Z)-4-chloro-2-ethyl-5-fluorohexa-2,4-dienyl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-8-methyldeca-3,8-dienoic acid (CID 143346555) is (3E,8E)-7-[[5-[[(2E,4Z)-4-chloro-2-ethyl-5-fluorohexa-2,4-dienyl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-8-methyldeca-3,8-dienoic acid.
What is the SMILES notation for (3E,8E)-7-[[5-[[(2E,4Z)-4-chloro-2-ethyl-5-fluorohexa-2,4-dienyl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-8-methyldeca-3,8-dienoic acid?
The canonical SMILES for (3E,8E)-7-[[5-[[(2E,4Z)-4-chloro-2-ethyl-5-fluorohexa-2,4-dienyl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-8-methyldeca-3,8-dienoic acid is C/C=C(\C)C(CC/C=C/CC(=O)O)NC(=O)c1cc(C(=O)NC/C(=C/C(Cl)=C(\C)F)CC)nc2ncnn12.
What is the InChIKey of (3E,8E)-7-[[5-[[(2E,4Z)-4-chloro-2-ethyl-5-fluorohexa-2,4-dienyl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-8-methyldeca-3,8-dienoic acid?
The InChIKey is BTKUEFJIUCWIRB-XHNVITDSSA-N. The full InChI is InChI=1S/C26H32ClFN6O4/c1-5-16(3)20(10-8-7-9-11-23(35)36)32-25(38)22-13-21(33-26-30-15-31-34(22)26)24(37)29-14-18(6-2)12-19(27)17(4)28/h5,7,9,12-13,15,20H,6,8,10-11,14H2,1-4H3,(H,29,37)(H,32,38)(H,35,36)/b9-7+,16-5+,18-12+,19-17-.
What are the key properties of (3E,8E)-7-[[5-[[(2E,4Z)-4-chloro-2-ethyl-5-fluorohexa-2,4-dienyl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-8-methyldeca-3,8-dienoic acid?
(3E,8E)-7-[[5-[[(2E,4Z)-4-chloro-2-ethyl-5-fluorohexa-2,4-dienyl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-8-methyldeca-3,8-dienoic acid has a molecular weight of 547.03 g/mol, XLogP of 4.51, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,8E)-7-[[5-[[(2E,4Z)-4-chloro-2-ethyl-5-fluorohexa-2,4-dienyl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-8-methyldeca-3,8-dienoic acid is sourced from PubChem (CID 143346555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).