7-[(3aS,4S,6R,6aR)-6-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-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

C30H37F3N6O3 — CID 130418648

IUPAC7-[(3aS,4S,6R,6aR)-6-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-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](CN1CC(F)(F)CC13CCN(CCc1ccc(F)cc1)CC3)O[C@H]2c1ccc2c(N)ncnn12
InChIInChI=1S/C30H37F3N6O3/c1-28(2)41-25-23(40-24(26(25)42-28)21-7-8-22-27(34)35-18-36-39(21)22)15-38-17-30(32,33)16-29(38)10-13-37(14-11-29)12-9-19-3-5-20(31)6-4-19/h3-8,18,23-26H,9-17H2,1-2H3,(H2,34,35,36)/t23-,24+,25-,26+/m1/s1
InChIKeyRYQXOLLHFJODIH-ZJSPYRCASA-N
MW586.66 g/mol
LogP3.83
Rot. Bonds6

About 7-[(3aS,4S,6R,6aR)-6-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-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-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-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 130418648) has the molecular formula C30H37F3N6O3 and a molecular weight of 586.66 g/mol. Its IUPAC name is 7-[(3aS,4S,6R,6aR)-6-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-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-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-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 CID130418648
Molecular FormulaC30H37F3N6O3
Molecular Weight586.66 g/mol
Exact Mass586.29
IUPAC Name7-[(3aS,4S,6R,6aR)-6-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-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](CN1CC(F)(F)CC13CCN(CCc1ccc(F)cc1)CC3)O[C@H]2c1ccc2c(N)ncnn12
InChIInChI=1S/C30H37F3N6O3/c1-28(2)41-25-23(40-24(26(25)42-28)21-7-8-22-27(34)35-18-36-39(21)22)15-38-17-30(32,33)16-29(38)10-13-37(14-11-29)12-9-19-3-5-20(31)6-4-19/h3-8,18,23-26H,9-17H2,1-2H3,(H2,34,35,36)/t23-,24+,25-,26+/m1/s1
InChIKeyRYQXOLLHFJODIH-ZJSPYRCASA-N
XLogP3.83
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.66
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[(3aS,4S,6R,6aR)-6-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-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-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-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-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-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 130418648) is 7-[(3aS,4S,6R,6aR)-6-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-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-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-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-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-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](CN1CC(F)(F)CC13CCN(CCc1ccc(F)cc1)CC3)O[C@H]2c1ccc2c(N)ncnn12.
What is the InChIKey of 7-[(3aS,4S,6R,6aR)-6-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-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 RYQXOLLHFJODIH-ZJSPYRCASA-N. The full InChI is InChI=1S/C30H37F3N6O3/c1-28(2)41-25-23(40-24(26(25)42-28)21-7-8-22-27(34)35-18-36-39(21)22)15-38-17-30(32,33)16-29(38)10-13-37(14-11-29)12-9-19-3-5-20(31)6-4-19/h3-8,18,23-26H,9-17H2,1-2H3,(H2,34,35,36)/t23-,24+,25-,26+/m1/s1.
What are the key properties of 7-[(3aS,4S,6R,6aR)-6-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-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-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-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 586.66 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aS,4S,6R,6aR)-6-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-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 130418648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).