4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-fluoroanilino]-N-(ethylidene-methyl-oxo-λ6-sulfanyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C23H26FN5O5S — CID 123362473

IUPAC4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-fluoroanilino]-N-(ethylidene-methyl-oxo-λ6-sulfanyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCC=S(C)(=O)NC(=O)c1cn2ncnc(Nc3ccc(F)cc3OC3COC4CCOC43)c2c1C
InChIInChI=1S/C23H26FN5O5S/c1-4-35(3,31)28-23(30)15-10-29-20(13(15)2)22(25-12-26-29)27-16-6-5-14(24)9-18(16)34-19-11-33-17-7-8-32-21(17)19/h4-6,9-10,12,17,19,21H,7-8,11H2,1-3H3,(H,25,26,27)(H,28,30,31)
InChIKeyPWEQIPDBKLYKDM-UHFFFAOYSA-N
MW503.56 g/mol
LogP2.24
Rot. Bonds6

About 4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-fluoroanilino]-N-(ethylidene-methyl-oxo-λ6-sulfanyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-fluoroanilino]-N-(ethylidene-methyl-oxo-λ6-sulfanyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 123362473) has the molecular formula C23H26FN5O5S and a molecular weight of 503.56 g/mol. Its IUPAC name is 4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-fluoroanilino]-N-(ethylidene-methyl-oxo-λ6-sulfanyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound Name4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-fluoroanilino]-N-(ethylidene-methyl-oxo-λ6-sulfanyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID123362473
Molecular FormulaC23H26FN5O5S
Molecular Weight503.56 g/mol
Exact Mass503.16
IUPAC Name4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-fluoroanilino]-N-(ethylidene-methyl-oxo-λ6-sulfanyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCC=S(C)(=O)NC(=O)c1cn2ncnc(Nc3ccc(F)cc3OC3COC4CCOC43)c2c1C
InChIInChI=1S/C23H26FN5O5S/c1-4-35(3,31)28-23(30)15-10-29-20(13(15)2)22(25-12-26-29)27-16-6-5-14(24)9-18(16)34-19-11-33-17-7-8-32-21(17)19/h4-6,9-10,12,17,19,21H,7-8,11H2,1-3H3,(H,25,26,27)(H,28,30,31)
InChIKeyPWEQIPDBKLYKDM-UHFFFAOYSA-N
XLogP2.24
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-fluoroanilino]-N-(ethylidene-methyl-oxo-λ6-sulfanyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide with MolForge

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Related Compounds

4-[2-[[(3aR,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoroanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;1,4-oxathiane
CID 144864891
4-[2-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoroanilino]-5-methyl-N-(1-oxothiolan-1-ylidene)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 118189851
N-[dimethyl(oxo)-λ6-sulfanylidene]-4-[4-fluoro-2-[(3R)-1-methylsulfonylpiperidin-3-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 118189898
1-[4-[2-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoroanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]imino-N-ethyl-1-oxo-1,4-thiazinane-4-carboxamide
CID 118189913
N-(ethyl-methyl-oxo-λ6-sulfanylidene)-4-[4-fluoro-2-[(3R)-1-methylsulfonylpiperidin-3-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 118189911
N-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-fluorophenyl]-5-methyl-7-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]quinazolin-4-amine
CID 129116537
5-chloro-4-[4-fluoro-2-(oxolan-3-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 123172589
N-[dimethyl(oxo)-λ6-sulfanylidene]-4-[4-fluoro-2-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 118189845
4-[4-fluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-5-yl)ethoxy]anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 118189882
N-[2-[[(3aR,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-7-[(3-methoxythietan-1-ylidene)amino]-5-methylquinazolin-4-amine
CID 129116590
N-(2-methoxyethylidene-methyl-oxo-λ6-sulfanyl)-5-methyl-4-[[2-(1-methylsulfonylpiperidin-3-yl)oxy-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 123670639
N-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methyl-7-(1,4-oxathian-4-ylideneamino)quinazolin-4-amine
CID 139397097

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-fluoroanilino]-N-(ethylidene-methyl-oxo-λ6-sulfanyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The IUPAC name of 4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-fluoroanilino]-N-(ethylidene-methyl-oxo-λ6-sulfanyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 123362473) is 4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-fluoroanilino]-N-(ethylidene-methyl-oxo-λ6-sulfanyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for 4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-fluoroanilino]-N-(ethylidene-methyl-oxo-λ6-sulfanyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The canonical SMILES for 4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-fluoroanilino]-N-(ethylidene-methyl-oxo-λ6-sulfanyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is CC=S(C)(=O)NC(=O)c1cn2ncnc(Nc3ccc(F)cc3OC3COC4CCOC43)c2c1C.
What is the InChIKey of 4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-fluoroanilino]-N-(ethylidene-methyl-oxo-λ6-sulfanyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is PWEQIPDBKLYKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O5S/c1-4-35(3,31)28-23(30)15-10-29-20(13(15)2)22(25-12-26-29)27-16-6-5-14(24)9-18(16)34-19-11-33-17-7-8-32-21(17)19/h4-6,9-10,12,17,19,21H,7-8,11H2,1-3H3,(H,25,26,27)(H,28,30,31).
What are the key properties of 4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-fluoroanilino]-N-(ethylidene-methyl-oxo-λ6-sulfanyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-fluoroanilino]-N-(ethylidene-methyl-oxo-λ6-sulfanyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 503.56 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-fluoroanilino]-N-(ethylidene-methyl-oxo-λ6-sulfanyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 123362473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).