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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

C25H28FN5O6S — CID 118189851

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[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
SMILESCO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1cc(F)ccc1Nc1ncnn2cc(C(=O)N=S3(=O)CCCC3)c(C)c12
InChIInChI=1S/C25H28FN5O6S/c1-14-16(25(32)30-38(33)7-3-4-8-38)10-31-21(14)24(27-13-28-31)29-17-6-5-15(26)9-18(17)37-20-12-36-22-19(34-2)11-35-23(20)22/h5-6,9-10,13,19-20,22-23H,3-4,7-8,11-12H2,1-2H3,(H,27,28,29)/t19-,20-,22-,23-/m1/s1
InChIKeyDFYQBILBAXQCBJ-OHUMZHCVSA-N
MW545.59 g/mol
LogP2.88
Rot. Bonds6

About 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

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 (PubChem CID 118189851) has the molecular formula C25H28FN5O6S and a molecular weight of 545.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID118189851
Molecular FormulaC25H28FN5O6S
Molecular Weight545.59 g/mol
Exact Mass545.17
IUPAC Name4-[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
SMILESCO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1cc(F)ccc1Nc1ncnn2cc(C(=O)N=S3(=O)CCCC3)c(C)c12
InChIInChI=1S/C25H28FN5O6S/c1-14-16(25(32)30-38(33)7-3-4-8-38)10-31-21(14)24(27-13-28-31)29-17-6-5-15(26)9-18(17)37-20-12-36-22-19(34-2)11-35-23(20)22/h5-6,9-10,13,19-20,22-23H,3-4,7-8,11-12H2,1-2H3,(H,27,28,29)/t19-,20-,22-,23-/m1/s1
InChIKeyDFYQBILBAXQCBJ-OHUMZHCVSA-N
XLogP2.88
TPSA125.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.59
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1cc(F)ccc1Nc1ncnn2cc(C(=O)N=S3(=O)CCCC3)c(C)c12.
What is the InChIKey of 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?
The InChIKey is DFYQBILBAXQCBJ-OHUMZHCVSA-N. The full InChI is InChI=1S/C25H28FN5O6S/c1-14-16(25(32)30-38(33)7-3-4-8-38)10-31-21(14)24(27-13-28-31)29-17-6-5-15(26)9-18(17)37-20-12-36-22-19(34-2)11-35-23(20)22/h5-6,9-10,13,19-20,22-23H,3-4,7-8,11-12H2,1-2H3,(H,27,28,29)/t19-,20-,22-,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 545.59 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118189851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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