7-[(3aS,4S,6R,6aR)-6-[[(2R)-4,4-difluoro-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine

C25H35F2N5O3S — CID 130418619

IUPAC7-[(3aS,4S,6R,6aR)-6-[[(2R)-4,4-difluoro-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine
SMILESCSc1ncnn2c([C@@H]3O[C@H](CN4CC(F)(F)C[C@H]4CCN4CCCC4)[C@H]4OC(C)(C)O[C@H]43)ccc12
InChIInChI=1S/C25H35F2N5O3S/c1-24(2)34-21-19(13-31-14-25(26,27)12-16(31)8-11-30-9-4-5-10-30)33-20(22(21)35-24)17-6-7-18-23(36-3)28-15-29-32(17)18/h6-7,15-16,19-22H,4-5,8-14H2,1-3H3/t16-,19-,20+,21-,22+/m1/s1
InChIKeyKKYRYSUILZBDCU-OSKXVONFSA-N
MW523.65 g/mol
LogP3.61
Rot. Bonds7

About 7-[(3aS,4S,6R,6aR)-6-[[(2R)-4,4-difluoro-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine

7-[(3aS,4S,6R,6aR)-6-[[(2R)-4,4-difluoro-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine (PubChem CID 130418619) has the molecular formula C25H35F2N5O3S and a molecular weight of 523.65 g/mol. Its IUPAC name is 7-[(3aS,4S,6R,6aR)-6-[[(2R)-4,4-difluoro-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name7-[(3aS,4S,6R,6aR)-6-[[(2R)-4,4-difluoro-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine
PubChem CID130418619
Molecular FormulaC25H35F2N5O3S
Molecular Weight523.65 g/mol
Exact Mass523.24
IUPAC Name7-[(3aS,4S,6R,6aR)-6-[[(2R)-4,4-difluoro-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine
SMILESCSc1ncnn2c([C@@H]3O[C@H](CN4CC(F)(F)C[C@H]4CCN4CCCC4)[C@H]4OC(C)(C)O[C@H]43)ccc12
InChIInChI=1S/C25H35F2N5O3S/c1-24(2)34-21-19(13-31-14-25(26,27)12-16(31)8-11-30-9-4-5-10-30)33-20(22(21)35-24)17-6-7-18-23(36-3)28-15-29-32(17)18/h6-7,15-16,19-22H,4-5,8-14H2,1-3H3/t16-,19-,20+,21-,22+/m1/s1
InChIKeyKKYRYSUILZBDCU-OSKXVONFSA-N
XLogP3.61
TPSA64.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.65
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-[(3aS,4S,6R,6aR)-6-[[(2R)-4,4-difluoro-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,4S,6R,6aR)-6-[[(2R)-4,4-difluoro-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 7-[(3aS,4S,6R,6aR)-6-[[(2R)-4,4-difluoro-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine (CID 130418619) is 7-[(3aS,4S,6R,6aR)-6-[[(2R)-4,4-difluoro-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 7-[(3aS,4S,6R,6aR)-6-[[(2R)-4,4-difluoro-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 7-[(3aS,4S,6R,6aR)-6-[[(2R)-4,4-difluoro-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine is CSc1ncnn2c([C@@H]3O[C@H](CN4CC(F)(F)C[C@H]4CCN4CCCC4)[C@H]4OC(C)(C)O[C@H]43)ccc12.
What is the InChIKey of 7-[(3aS,4S,6R,6aR)-6-[[(2R)-4,4-difluoro-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is KKYRYSUILZBDCU-OSKXVONFSA-N. The full InChI is InChI=1S/C25H35F2N5O3S/c1-24(2)34-21-19(13-31-14-25(26,27)12-16(31)8-11-30-9-4-5-10-30)33-20(22(21)35-24)17-6-7-18-23(36-3)28-15-29-32(17)18/h6-7,15-16,19-22H,4-5,8-14H2,1-3H3/t16-,19-,20+,21-,22+/m1/s1.
What are the key properties of 7-[(3aS,4S,6R,6aR)-6-[[(2R)-4,4-difluoro-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine?
7-[(3aS,4S,6R,6aR)-6-[[(2R)-4,4-difluoro-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 523.65 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aS,4S,6R,6aR)-6-[[(2R)-4,4-difluoro-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 130418619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).