prop-2-enyl (1S)-1-[[8-ethyl-7-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carbonyl]amino]-4-methylidene-1,2,3,3a,5,6,7,7a-octahydroindene-5-carboxylate

C31H34FN5O4 — CID 143342346

IUPACprop-2-enyl (1S)-1-[[8-ethyl-7-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carbonyl]amino]-4-methylidene-1,2,3,3a,5,6,7,7a-octahydroindene-5-carboxylate
SMILESC=CCOC(=O)C1CCC2C(CC[C@@H]2NC(=O)c2cc(C(=O)NCc3ccc(F)cc3)c(CC)c3ncnn23)C1=C
InChIInChI=1S/C31H34FN5O4/c1-4-14-41-31(40)23-10-11-24-22(18(23)3)12-13-26(24)36-30(39)27-15-25(21(5-2)28-34-17-35-37(27)28)29(38)33-16-19-6-8-20(32)9-7-19/h4,6-9,15,17,22-24,26H,1,3,5,10-14,16H2,2H3,(H,33,38)(H,36,39)/t22?,23?,24?,26-/m0/s1
InChIKeyVGLATDJGXZHENH-WCINTBDISA-N
MW559.64 g/mol
LogP4.18
Rot. Bonds9

About prop-2-enyl (1S)-1-[[8-ethyl-7-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carbonyl]amino]-4-methylidene-1,2,3,3a,5,6,7,7a-octahydroindene-5-carboxylate

prop-2-enyl (1S)-1-[[8-ethyl-7-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carbonyl]amino]-4-methylidene-1,2,3,3a,5,6,7,7a-octahydroindene-5-carboxylate (PubChem CID 143342346) has the molecular formula C31H34FN5O4 and a molecular weight of 559.64 g/mol. Its IUPAC name is prop-2-enyl (1S)-1-[[8-ethyl-7-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carbonyl]amino]-4-methylidene-1,2,3,3a,5,6,7,7a-octahydroindene-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (1S)-1-[[8-ethyl-7-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carbonyl]amino]-4-methylidene-1,2,3,3a,5,6,7,7a-octahydroindene-5-carboxylate
PubChem CID143342346
Molecular FormulaC31H34FN5O4
Molecular Weight559.64 g/mol
Exact Mass559.26
IUPAC Nameprop-2-enyl (1S)-1-[[8-ethyl-7-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carbonyl]amino]-4-methylidene-1,2,3,3a,5,6,7,7a-octahydroindene-5-carboxylate
SMILESC=CCOC(=O)C1CCC2C(CC[C@@H]2NC(=O)c2cc(C(=O)NCc3ccc(F)cc3)c(CC)c3ncnn23)C1=C
InChIInChI=1S/C31H34FN5O4/c1-4-14-41-31(40)23-10-11-24-22(18(23)3)12-13-26(24)36-30(39)27-15-25(21(5-2)28-34-17-35-37(27)28)29(38)33-16-19-6-8-20(32)9-7-19/h4,6-9,15,17,22-24,26H,1,3,5,10-14,16H2,2H3,(H,33,38)(H,36,39)/t22?,23?,24?,26-/m0/s1
InChIKeyVGLATDJGXZHENH-WCINTBDISA-N
XLogP4.18
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.64
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze prop-2-enyl (1S)-1-[[8-ethyl-7-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carbonyl]amino]-4-methylidene-1,2,3,3a,5,6,7,7a-octahydroindene-5-carboxylate with MolForge

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Related Compounds

prop-2-enyl (1S,5S)-1-[[5-[(2,3-dimethyl-1-benzofuran-5-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate
CID 143344966
prop-2-enyl (1S,3aS,4R)-4-methyl-1-[[5-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate
CID 143343284
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461920
7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461884
methyl (1S)-1-[[7-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 71173093
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3-ethyl-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461260
4-amino-N-[(4-fluorophenyl)methyl]-3-prop-2-enoxybenzamide
CID 82069780
4-ethyl-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxamide
CID 42810306
(5R,7R)-5-(4-ethylphenyl)-N-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135567080
prop-2-enyl (1S)-1-[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 59461297
prop-2-enyl (1S)-1-[[5-[[4-hydroxy-3-(propanoylamino)phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 143344237
prop-2-enyl (1S)-1-[[5-[[(1R)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 89033258

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1S)-1-[[8-ethyl-7-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carbonyl]amino]-4-methylidene-1,2,3,3a,5,6,7,7a-octahydroindene-5-carboxylate?
The IUPAC name of prop-2-enyl (1S)-1-[[8-ethyl-7-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carbonyl]amino]-4-methylidene-1,2,3,3a,5,6,7,7a-octahydroindene-5-carboxylate (CID 143342346) is prop-2-enyl (1S)-1-[[8-ethyl-7-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carbonyl]amino]-4-methylidene-1,2,3,3a,5,6,7,7a-octahydroindene-5-carboxylate.
What is the SMILES notation for prop-2-enyl (1S)-1-[[8-ethyl-7-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carbonyl]amino]-4-methylidene-1,2,3,3a,5,6,7,7a-octahydroindene-5-carboxylate?
The canonical SMILES for prop-2-enyl (1S)-1-[[8-ethyl-7-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carbonyl]amino]-4-methylidene-1,2,3,3a,5,6,7,7a-octahydroindene-5-carboxylate is C=CCOC(=O)C1CCC2C(CC[C@@H]2NC(=O)c2cc(C(=O)NCc3ccc(F)cc3)c(CC)c3ncnn23)C1=C.
What is the InChIKey of prop-2-enyl (1S)-1-[[8-ethyl-7-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carbonyl]amino]-4-methylidene-1,2,3,3a,5,6,7,7a-octahydroindene-5-carboxylate?
The InChIKey is VGLATDJGXZHENH-WCINTBDISA-N. The full InChI is InChI=1S/C31H34FN5O4/c1-4-14-41-31(40)23-10-11-24-22(18(23)3)12-13-26(24)36-30(39)27-15-25(21(5-2)28-34-17-35-37(27)28)29(38)33-16-19-6-8-20(32)9-7-19/h4,6-9,15,17,22-24,26H,1,3,5,10-14,16H2,2H3,(H,33,38)(H,36,39)/t22?,23?,24?,26-/m0/s1.
What are the key properties of prop-2-enyl (1S)-1-[[8-ethyl-7-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carbonyl]amino]-4-methylidene-1,2,3,3a,5,6,7,7a-octahydroindene-5-carboxylate?
prop-2-enyl (1S)-1-[[8-ethyl-7-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carbonyl]amino]-4-methylidene-1,2,3,3a,5,6,7,7a-octahydroindene-5-carboxylate has a molecular weight of 559.64 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1S)-1-[[8-ethyl-7-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carbonyl]amino]-4-methylidene-1,2,3,3a,5,6,7,7a-octahydroindene-5-carboxylate is sourced from PubChem (CID 143342346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).