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

C16H22F3N7O2 — CID 90212253

IUPAC3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide
SMILESN#CCC1CNC(C(C(=O)Nc2cnccc2OCC(F)(F)F)C(N)N)NC1
InChIInChI=1S/C16H22F3N7O2/c17-16(18,19)8-28-11-2-4-23-7-10(11)26-15(27)12(13(21)22)14-24-5-9(1-3-20)6-25-14/h2,4,7,9,12-14,24-25H,1,5-6,8,21-22H2,(H,26,27)
InChIKeyYDSBODFJPQFJFP-UHFFFAOYSA-N
MW401.39 g/mol
LogP-0.13
Rot. Bonds7

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

3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide (PubChem CID 90212253) has the molecular formula C16H22F3N7O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide
PubChem CID90212253
Molecular FormulaC16H22F3N7O2
Molecular Weight401.39 g/mol
Exact Mass401.18
IUPAC Name3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide
SMILESN#CCC1CNC(C(C(=O)Nc2cnccc2OCC(F)(F)F)C(N)N)NC1
InChIInChI=1S/C16H22F3N7O2/c17-16(18,19)8-28-11-2-4-23-7-10(11)26-15(27)12(13(21)22)14-24-5-9(1-3-20)6-25-14/h2,4,7,9,12-14,24-25H,1,5-6,8,21-22H2,(H,26,27)
InChIKeyYDSBODFJPQFJFP-UHFFFAOYSA-N
XLogP-0.13
TPSA151.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 5-0.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-Methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea
CID 119049071
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
2-amino-6-fluoro-N-[4-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90212164
2-amino-6-fluoro-N-[4-[(3S)-piperidin-3-yl]oxy-3-pyridinyl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90212168
2-amino-6-fluoro-N-(4-methoxy-3-pyridinyl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90212255
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

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide?
The IUPAC name of 3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide (CID 90212253) is 3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide.
What is the SMILES notation for 3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide?
The canonical SMILES for 3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide is N#CCC1CNC(C(C(=O)Nc2cnccc2OCC(F)(F)F)C(N)N)NC1.
What is the InChIKey of 3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide?
The InChIKey is YDSBODFJPQFJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N7O2/c17-16(18,19)8-28-11-2-4-23-7-10(11)26-15(27)12(13(21)22)14-24-5-9(1-3-20)6-25-14/h2,4,7,9,12-14,24-25H,1,5-6,8,21-22H2,(H,26,27).
What are the key properties of 3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide?
3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide has a molecular weight of 401.39 g/mol, XLogP of -0.13, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide is sourced from PubChem (CID 90212253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).