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

C28H34FN7O7S — CID 118189913

About 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

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 (PubChem CID 118189913) has the molecular formula C28H34FN7O7S and a molecular weight of 631.69 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 118189913
• Molecular Formula: C28H34FN7O7S
• Molecular Weight: 631.69 g/mol
• Exact Mass: 631.22
• IUPAC Name: 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
• SMILES: CCNC(=O)N1CCS(=O)(=NC(=O)c2cn3ncnc(Nc4ccc(F)cc4O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5OC)c3c2C)CC1
• InChI: InChI=1S/C28H34FN7O7S/c1-4-30-28(38)35-7-9-44(39,10-8-35)34-27(37)18-12-36-23(16(18)2)26(31-15-32-36)33-19-6-5-17(29)11-20(19)43-22-14-42-24-21(40-3)13-41-25(22)24/h5-6,11-12,15,21-22,24-25H,4,7-10,13-14H2,1-3H3,(H,30,38)(H,31,32,33)/t21-,22-,24-,25-/m1/s1
• InChIKey: BIUPOVVZAQAYPK-WMMXXEOUSA-N
• XLogP: 2.13
• TPSA: 157.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.69
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCNC(=O)N1CCS(=O)(=NC(=O)c2cn3ncnc(Nc4ccc(F)cc4O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5OC)c3c2C)CC1.

What is the InChIKey of 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?

The InChIKey is BIUPOVVZAQAYPK-WMMXXEOUSA-N. The full InChI is InChI=1S/C28H34FN7O7S/c1-4-30-28(38)35-7-9-44(39,10-8-35)34-27(37)18-12-36-23(16(18)2)26(31-15-32-36)33-19-6-5-17(29)11-20(19)43-22-14-42-24-21(40-3)13-41-25(22)24/h5-6,11-12,15,21-22,24-25H,4,7-10,13-14H2,1-3H3,(H,30,38)(H,31,32,33)/t21-,22-,24-,25-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 631.69 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 118189913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).