3-amino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-3-nitroso-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide

C16H20F3N7O3 — CID 90382392

IUPAC3-amino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-3-nitroso-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide
SMILESN#CCC1CNC(C(C(=O)Nc2cnccc2OCC(F)(F)F)C(N)N=O)NC1
InChIInChI=1S/C16H20F3N7O3/c17-16(18,19)8-29-11-2-4-22-7-10(11)25-15(27)12(13(21)26-28)14-23-5-9(1-3-20)6-24-14/h2,4,7,9,12-14,23-24H,1,5-6,8,21H2,(H,25,27)
InChIKeyWAEAJJRPFMIDPK-UHFFFAOYSA-N
MW415.38 g/mol
LogP0.68
Rot. Bonds8

About 3-amino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-3-nitroso-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide

3-amino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-3-nitroso-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide (PubChem CID 90382392) has the molecular formula C16H20F3N7O3 and a molecular weight of 415.38 g/mol. Its IUPAC name is 3-amino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-3-nitroso-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide.

Molecular Properties

Compound Name3-amino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-3-nitroso-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide
PubChem CID90382392
Molecular FormulaC16H20F3N7O3
Molecular Weight415.38 g/mol
Exact Mass415.16
IUPAC Name3-amino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-3-nitroso-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide
SMILESN#CCC1CNC(C(C(=O)Nc2cnccc2OCC(F)(F)F)C(N)N=O)NC1
InChIInChI=1S/C16H20F3N7O3/c17-16(18,19)8-29-11-2-4-22-7-10(11)25-15(27)12(13(21)26-28)14-23-5-9(1-3-20)6-24-14/h2,4,7,9,12-14,23-24H,1,5-6,8,21H2,(H,25,27)
InChIKeyWAEAJJRPFMIDPK-UHFFFAOYSA-N
XLogP0.68
TPSA154.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

3-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
CID 90211949
3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(oxetan-3-yloxy)-3-pyridinyl]propanamide
CID 90211982
3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitroso-N-[4-(oxolan-3-yloxy)-3-pyridinyl]propanamide
CID 90212052
3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]propanamide
CID 90212063
2-amino-N-(4-ethoxy-3-pyridinyl)-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90212064
3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide
CID 90212253
3-amino-N-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide
CID 90382336
3-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide
CID 90382337
3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[1-(oxetan-3-yl)piperidin-4-yl]oxy-3-pyridinyl]-3-nitrosopropanamide
CID 90382348
3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitroso-N-[4-(1-oxothian-4-yl)oxy-3-pyridinyl]propanamide
CID 90382381
3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]-3-nitrosopropanamide
CID 90382385
3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxy-3-pyridinyl]propanamide
CID 90382397

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-3-nitroso-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide?
The IUPAC name of 3-amino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-3-nitroso-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide (CID 90382392) is 3-amino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-3-nitroso-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide.
What is the SMILES notation for 3-amino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-3-nitroso-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide?
The canonical SMILES for 3-amino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-3-nitroso-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide is N#CCC1CNC(C(C(=O)Nc2cnccc2OCC(F)(F)F)C(N)N=O)NC1.
What is the InChIKey of 3-amino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-3-nitroso-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide?
The InChIKey is WAEAJJRPFMIDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N7O3/c17-16(18,19)8-29-11-2-4-22-7-10(11)25-15(27)12(13(21)26-28)14-23-5-9(1-3-20)6-24-14/h2,4,7,9,12-14,23-24H,1,5-6,8,21H2,(H,25,27).
What are the key properties of 3-amino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-3-nitroso-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide?
3-amino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-3-nitroso-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide has a molecular weight of 415.38 g/mol, XLogP of 0.68, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-3-nitroso-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide is sourced from PubChem (CID 90382392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).