tert-butyl N-[2-[(2R)-1-[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate

C26H37F2N5O5S — CID 130418620

About tert-butyl N-[2-[(2R)-1-[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate

tert-butyl N-[2-[(2R)-1-[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate (PubChem CID 130418620) has the molecular formula C26H37F2N5O5S and a molecular weight of 569.68 g/mol. Its IUPAC name is tert-butyl N-[2-[(2R)-1-[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[(2R)-1-[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate
• PubChem CID: 130418620
• Molecular Formula: C26H37F2N5O5S
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.25
• IUPAC Name: tert-butyl N-[2-[(2R)-1-[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate
• SMILES: CSc1ncnn2c([C@@H]3O[C@H](CN4CC(F)(F)C[C@H]4CCNC(=O)OC(C)(C)C)[C@H]4OC(C)(C)O[C@H]43)ccc12
• InChI: InChI=1S/C26H37F2N5O5S/c1-24(2,3)38-23(34)29-10-9-15-11-26(27,28)13-32(15)12-18-20-21(37-25(4,5)36-20)19(35-18)16-7-8-17-22(39-6)30-14-31-33(16)17/h7-8,14-15,18-21H,9-13H2,1-6H3,(H,29,34)/t15-,18-,19+,20-,21+/m1/s1
• InChIKey: KCOSQSJPSIKFPU-GRARQNNCSA-N
• XLogP: 4.04
• TPSA: 99.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2R)-1-[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[(2R)-1-[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate (CID 130418620) is tert-butyl N-[2-[(2R)-1-[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[(2R)-1-[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[(2R)-1-[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate is CSc1ncnn2c([C@@H]3O[C@H](CN4CC(F)(F)C[C@H]4CCNC(=O)OC(C)(C)C)[C@H]4OC(C)(C)O[C@H]43)ccc12.

What is the InChIKey of tert-butyl N-[2-[(2R)-1-[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate?

The InChIKey is KCOSQSJPSIKFPU-GRARQNNCSA-N. The full InChI is InChI=1S/C26H37F2N5O5S/c1-24(2,3)38-23(34)29-10-9-15-11-26(27,28)13-32(15)12-18-20-21(37-25(4,5)36-20)19(35-18)16-7-8-17-22(39-6)30-14-31-33(16)17/h7-8,14-15,18-21H,9-13H2,1-6H3,(H,29,34)/t15-,18-,19+,20-,21+/m1/s1.

What are the key properties of tert-butyl N-[2-[(2R)-1-[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate?

tert-butyl N-[2-[(2R)-1-[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate has a molecular weight of 569.68 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[(2R)-1-[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate is sourced from PubChem (CID 130418620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).