2-[[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-diazinan-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide

C18H33F3N6O — CID 167040167

IUPAC2-[[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-diazinan-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCC(C)(NC1CCNC(C2CNC3NCCCC32)N1)C(=O)NCC(F)(F)F
InChIInChI=1S/C18H33F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h11-15,22-24,26-27H,3-10H2,1-2H3,(H,25,28)
InChIKeyGEURTVADSGMKQL-UHFFFAOYSA-N
MW406.50 g/mol
LogP0.20
Rot. Bonds6

About 2-[[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-diazinan-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide

2-[[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-diazinan-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 167040167) has the molecular formula C18H33F3N6O and a molecular weight of 406.50 g/mol. Its IUPAC name is 2-[[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-diazinan-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name2-[[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-diazinan-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID167040167
Molecular FormulaC18H33F3N6O
Molecular Weight406.50 g/mol
Exact Mass406.27
IUPAC Name2-[[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-diazinan-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCC(C)(NC1CCNC(C2CNC3NCCCC32)N1)C(=O)NCC(F)(F)F
InChIInChI=1S/C18H33F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h11-15,22-24,26-27H,3-10H2,1-2H3,(H,25,28)
InChIKeyGEURTVADSGMKQL-UHFFFAOYSA-N
XLogP0.20
TPSA89.25 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.50
LogP ≤ 50.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-diazinan-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-diazinan-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 2-[[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-diazinan-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide (CID 167040167) is 2-[[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-diazinan-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 2-[[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-diazinan-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 2-[[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-diazinan-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide is CCC(C)(NC1CCNC(C2CNC3NCCCC32)N1)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-[[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-diazinan-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is GEURTVADSGMKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h11-15,22-24,26-27H,3-10H2,1-2H3,(H,25,28).
What are the key properties of 2-[[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-diazinan-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide?
2-[[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-diazinan-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 406.50 g/mol, XLogP of 0.20, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-diazinan-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 167040167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).