(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

C30H44ClFN6O4 — CID 143346554

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;ethane
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.CC.CC
InChIInChI=1S/C26H32ClFN6O4.2C2H6/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;2*1-2/h5,7,9,12-13,15,20H,6,8,10-11,14H2,1-4H3,(H,29,37)(H,32,38)(H,35,36);2*1-2H3/b9-7+,16-5+,18-12+,19-17-;;
InChIKeyMVQYRWJWOCJZQY-NYCXOULLSA-N
MW607.17 g/mol
LogP6.56
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;ethane

(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 (PubChem CID 143346554) has the molecular formula C30H44ClFN6O4 and a molecular weight of 607.17 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;ethane.

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;ethane
PubChem CID143346554
Molecular FormulaC30H44ClFN6O4
Molecular Weight607.17 g/mol
Exact Mass606.31
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;ethane
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.CC.CC
InChIInChI=1S/C26H32ClFN6O4.2C2H6/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;2*1-2/h5,7,9,12-13,15,20H,6,8,10-11,14H2,1-4H3,(H,29,37)(H,32,38)(H,35,36);2*1-2H3/b9-7+,16-5+,18-12+,19-17-;;
InChIKeyMVQYRWJWOCJZQY-NYCXOULLSA-N
XLogP6.56
TPSA138.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.17
LogP ≤ 56.56
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;ethane 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
(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
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
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;ethane?
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;ethane (CID 143346554) 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;ethane.
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;ethane?
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;ethane 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.CC.CC.
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;ethane?
The InChIKey is MVQYRWJWOCJZQY-NYCXOULLSA-N. The full InChI is InChI=1S/C26H32ClFN6O4.2C2H6/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;2*1-2/h5,7,9,12-13,15,20H,6,8,10-11,14H2,1-4H3,(H,29,37)(H,32,38)(H,35,36);2*1-2H3/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;ethane?
(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 has a molecular weight of 607.17 g/mol, XLogP of 6.56, 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;ethane is sourced from PubChem (CID 143346554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).