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

C25H30FN5O6S — CID 144864891

IUPAC4-[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
SMILESC1CSCCO1.COC1CO[C@@H]2C(Oc3cc(F)ccc3Nc3ncnn4cc(C(N)=O)c(C)c34)CO[C@H]12
InChIInChI=1S/C21H22FN5O5.C4H8OS/c1-10-12(20(23)28)6-27-17(10)21(24-9-25-27)26-13-4-3-11(22)5-14(13)32-16-8-31-18-15(29-2)7-30-19(16)18;1-3-6-4-2-5-1/h3-6,9,15-16,18-19H,7-8H2,1-2H3,(H2,23,28)(H,24,25,26);1-4H2/t15?,16?,18-,19-;/m1./s1
InChIKeyHCFHLSPKHUQEJR-OXPSVUKJSA-N
MW547.61 g/mol
LogP2.33
Rot. Bonds6

About 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

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 (PubChem CID 144864891) has the molecular formula C25H30FN5O6S and a molecular weight of 547.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID144864891
Molecular FormulaC25H30FN5O6S
Molecular Weight547.61 g/mol
Exact Mass547.19
IUPAC Name4-[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
SMILESC1CSCCO1.COC1CO[C@@H]2C(Oc3cc(F)ccc3Nc3ncnn4cc(C(N)=O)c(C)c34)CO[C@H]12
InChIInChI=1S/C21H22FN5O5.C4H8OS/c1-10-12(20(23)28)6-27-17(10)21(24-9-25-27)26-13-4-3-11(22)5-14(13)32-16-8-31-18-15(29-2)7-30-19(16)18;1-3-6-4-2-5-1/h3-6,9,15-16,18-19H,7-8H2,1-2H3,(H2,23,28)(H,24,25,26);1-4H2/t15?,16?,18-,19-;/m1./s1
InChIKeyHCFHLSPKHUQEJR-OXPSVUKJSA-N
XLogP2.33
TPSA131.46 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CSCCO1.COC1CO[C@@H]2C(Oc3cc(F)ccc3Nc3ncnn4cc(C(N)=O)c(C)c34)CO[C@H]12.
What is the InChIKey of 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?
The InChIKey is HCFHLSPKHUQEJR-OXPSVUKJSA-N. The full InChI is InChI=1S/C21H22FN5O5.C4H8OS/c1-10-12(20(23)28)6-27-17(10)21(24-9-25-27)26-13-4-3-11(22)5-14(13)32-16-8-31-18-15(29-2)7-30-19(16)18;1-3-6-4-2-5-1/h3-6,9,15-16,18-19H,7-8H2,1-2H3,(H2,23,28)(H,24,25,26);1-4H2/t15?,16?,18-,19-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 547.61 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144864891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).