4-[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]morpholine

C25H35F2N5O4S — CID 130418618

IUPAC4-[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]morpholine
SMILESCSc1ncnn2c([C@@H]3O[C@H](CN4CC(F)(F)C[C@H]4CCN4CCOCC4)[C@H]4OC(C)(C)O[C@H]43)ccc12
InChIInChI=1S/C25H35F2N5O4S/c1-24(2)35-21-19(13-31-14-25(26,27)12-16(31)6-7-30-8-10-33-11-9-30)34-20(22(21)36-24)17-4-5-18-23(37-3)28-15-29-32(17)18/h4-5,15-16,19-22H,6-14H2,1-3H3/t16-,19-,20+,21-,22+/m1/s1
InChIKeyWOVUQDQKUUQKFY-OSKXVONFSA-N
MW539.65 g/mol
LogP2.84
Rot. Bonds7

About 4-[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]morpholine

4-[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]morpholine (PubChem CID 130418618) has the molecular formula C25H35F2N5O4S and a molecular weight of 539.65 g/mol. Its IUPAC name is 4-[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]morpholine.

Molecular Properties

Compound Name4-[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]morpholine
PubChem CID130418618
Molecular FormulaC25H35F2N5O4S
Molecular Weight539.65 g/mol
Exact Mass539.24
IUPAC Name4-[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]morpholine
SMILESCSc1ncnn2c([C@@H]3O[C@H](CN4CC(F)(F)C[C@H]4CCN4CCOCC4)[C@H]4OC(C)(C)O[C@H]43)ccc12
InChIInChI=1S/C25H35F2N5O4S/c1-24(2)35-21-19(13-31-14-25(26,27)12-16(31)6-7-30-8-10-33-11-9-30)34-20(22(21)36-24)17-4-5-18-23(37-3)28-15-29-32(17)18/h4-5,15-16,19-22H,6-14H2,1-3H3/t16-,19-,20+,21-,22+/m1/s1
InChIKeyWOVUQDQKUUQKFY-OSKXVONFSA-N
XLogP2.84
TPSA73.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.65
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-[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]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[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]morpholine?
The IUPAC name of 4-[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]morpholine (CID 130418618) is 4-[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]morpholine.
What is the SMILES notation for 4-[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]morpholine?
The canonical SMILES for 4-[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]morpholine is CSc1ncnn2c([C@@H]3O[C@H](CN4CC(F)(F)C[C@H]4CCN4CCOCC4)[C@H]4OC(C)(C)O[C@H]43)ccc12.
What is the InChIKey of 4-[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]morpholine?
The InChIKey is WOVUQDQKUUQKFY-OSKXVONFSA-N. The full InChI is InChI=1S/C25H35F2N5O4S/c1-24(2)35-21-19(13-31-14-25(26,27)12-16(31)6-7-30-8-10-33-11-9-30)34-20(22(21)36-24)17-4-5-18-23(37-3)28-15-29-32(17)18/h4-5,15-16,19-22H,6-14H2,1-3H3/t16-,19-,20+,21-,22+/m1/s1.
What are the key properties of 4-[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]morpholine?
4-[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]morpholine has a molecular weight of 539.65 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]morpholine is sourced from PubChem (CID 130418618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).