7-[(3aS,4S,6R,6aR)-2,2-dimethyl-6-[[8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C24H33F3N6O3 — CID 130418652

IUPAC7-[(3aS,4S,6R,6aR)-2,2-dimethyl-6-[[8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-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](CN1CCCC13CCN(CC(F)(F)F)CC3)O[C@H]2c1ccc2c(N)ncnn12
InChIInChI=1S/C24H33F3N6O3/c1-22(2)35-19-17(12-32-9-3-6-23(32)7-10-31(11-8-23)13-24(25,26)27)34-18(20(19)36-22)15-4-5-16-21(28)29-14-30-33(15)16/h4-5,14,17-20H,3,6-13H2,1-2H3,(H2,28,29,30)/t17-,18+,19-,20+/m1/s1
InChIKeyYCBWYPLHWQYOKE-WCIQWLHISA-N
MW510.56 g/mol
LogP2.76
Rot. Bonds4

About 7-[(3aS,4S,6R,6aR)-2,2-dimethyl-6-[[8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-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)-2,2-dimethyl-6-[[8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-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 130418652) has the molecular formula C24H33F3N6O3 and a molecular weight of 510.56 g/mol. Its IUPAC name is 7-[(3aS,4S,6R,6aR)-2,2-dimethyl-6-[[8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-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)-2,2-dimethyl-6-[[8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID130418652
Molecular FormulaC24H33F3N6O3
Molecular Weight510.56 g/mol
Exact Mass510.26
IUPAC Name7-[(3aS,4S,6R,6aR)-2,2-dimethyl-6-[[8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-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](CN1CCCC13CCN(CC(F)(F)F)CC3)O[C@H]2c1ccc2c(N)ncnn12
InChIInChI=1S/C24H33F3N6O3/c1-22(2)35-19-17(12-32-9-3-6-23(32)7-10-31(11-8-23)13-24(25,26)27)34-18(20(19)36-22)15-4-5-16-21(28)29-14-30-33(15)16/h4-5,14,17-20H,3,6-13H2,1-2H3,(H2,28,29,30)/t17-,18+,19-,20+/m1/s1
InChIKeyYCBWYPLHWQYOKE-WCIQWLHISA-N
XLogP2.76
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[(3aS,4S,6R,6aR)-2,2-dimethyl-6-[[8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-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)-2,2-dimethyl-6-[[8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-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)-2,2-dimethyl-6-[[8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 130418652) is 7-[(3aS,4S,6R,6aR)-2,2-dimethyl-6-[[8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-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)-2,2-dimethyl-6-[[8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-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)-2,2-dimethyl-6-[[8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-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](CN1CCCC13CCN(CC(F)(F)F)CC3)O[C@H]2c1ccc2c(N)ncnn12.
What is the InChIKey of 7-[(3aS,4S,6R,6aR)-2,2-dimethyl-6-[[8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-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 YCBWYPLHWQYOKE-WCIQWLHISA-N. The full InChI is InChI=1S/C24H33F3N6O3/c1-22(2)35-19-17(12-32-9-3-6-23(32)7-10-31(11-8-23)13-24(25,26)27)34-18(20(19)36-22)15-4-5-16-21(28)29-14-30-33(15)16/h4-5,14,17-20H,3,6-13H2,1-2H3,(H2,28,29,30)/t17-,18+,19-,20+/m1/s1.
What are the key properties of 7-[(3aS,4S,6R,6aR)-2,2-dimethyl-6-[[8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-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)-2,2-dimethyl-6-[[8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-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 510.56 g/mol, XLogP of 2.76, 4 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)-2,2-dimethyl-6-[[8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-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 130418652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).