7-[(3aS,4S,6R,6aR)-6-[[(3R)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]morpholin-4-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C23H32F2N6O4 — CID 130418625

IUPAC7-[(3aS,4S,6R,6aR)-6-[[(3R)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]morpholin-4-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CN1CCOC[C@H]1CN1CCC(F)(F)C1)O[C@H]2c1ccc2c(N)ncnn12
InChIInChI=1S/C23H32F2N6O4/c1-22(2)34-19-17(10-30-7-8-32-11-14(30)9-29-6-5-23(24,25)12-29)33-18(20(19)35-22)15-3-4-16-21(26)27-13-28-31(15)16/h3-4,13-14,17-20H,5-12H2,1-2H3,(H2,26,27,28)/t14-,17-,18+,19-,20+/m1/s1
InChIKeyPHUGDALZOHHVIQ-QSWMPLQWSA-N
MW494.54 g/mol
LogP1.31
Rot. Bonds5

About 7-[(3aS,4S,6R,6aR)-6-[[(3R)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]morpholin-4-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

7-[(3aS,4S,6R,6aR)-6-[[(3R)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]morpholin-4-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 130418625) has the molecular formula C23H32F2N6O4 and a molecular weight of 494.54 g/mol. Its IUPAC name is 7-[(3aS,4S,6R,6aR)-6-[[(3R)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]morpholin-4-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name7-[(3aS,4S,6R,6aR)-6-[[(3R)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]morpholin-4-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID130418625
Molecular FormulaC23H32F2N6O4
Molecular Weight494.54 g/mol
Exact Mass494.25
IUPAC Name7-[(3aS,4S,6R,6aR)-6-[[(3R)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]morpholin-4-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CN1CCOC[C@H]1CN1CCC(F)(F)C1)O[C@H]2c1ccc2c(N)ncnn12
InChIInChI=1S/C23H32F2N6O4/c1-22(2)34-19-17(10-30-7-8-32-11-14(30)9-29-6-5-23(24,25)12-29)33-18(20(19)35-22)15-3-4-16-21(26)27-13-28-31(15)16/h3-4,13-14,17-20H,5-12H2,1-2H3,(H2,26,27,28)/t14-,17-,18+,19-,20+/m1/s1
InChIKeyPHUGDALZOHHVIQ-QSWMPLQWSA-N
XLogP1.31
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 7-[(3aS,4S,6R,6aR)-6-[[(3R)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]morpholin-4-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,4S,6R,6aR)-6-[[(3R)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]morpholin-4-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 7-[(3aS,4S,6R,6aR)-6-[[(3R)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]morpholin-4-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 130418625) is 7-[(3aS,4S,6R,6aR)-6-[[(3R)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]morpholin-4-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 7-[(3aS,4S,6R,6aR)-6-[[(3R)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]morpholin-4-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 7-[(3aS,4S,6R,6aR)-6-[[(3R)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]morpholin-4-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CN1CCOC[C@H]1CN1CCC(F)(F)C1)O[C@H]2c1ccc2c(N)ncnn12.
What is the InChIKey of 7-[(3aS,4S,6R,6aR)-6-[[(3R)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]morpholin-4-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is PHUGDALZOHHVIQ-QSWMPLQWSA-N. The full InChI is InChI=1S/C23H32F2N6O4/c1-22(2)34-19-17(10-30-7-8-32-11-14(30)9-29-6-5-23(24,25)12-29)33-18(20(19)35-22)15-3-4-16-21(26)27-13-28-31(15)16/h3-4,13-14,17-20H,5-12H2,1-2H3,(H2,26,27,28)/t14-,17-,18+,19-,20+/m1/s1.
What are the key properties of 7-[(3aS,4S,6R,6aR)-6-[[(3R)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]morpholin-4-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
7-[(3aS,4S,6R,6aR)-6-[[(3R)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]morpholin-4-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 494.54 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aS,4S,6R,6aR)-6-[[(3R)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]morpholin-4-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 130418625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).