N-(pyridin-3-ylmethyl)-3-pyrimidin-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid

C19H20F3N5O4 — CID 155843544

IUPACN-(pyridin-3-ylmethyl)-3-pyrimidin-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cccnc1)C1CC2CN(c3ncccn3)CC1O2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N5O2.C2HF3O2/c23-16(21-9-12-3-1-4-18-8-12)14-7-13-10-22(11-15(14)24-13)17-19-5-2-6-20-17;3-2(4,5)1(6)7/h1-6,8,13-15H,7,9-11H2,(H,21,23);(H,6,7)
InChIKeySHSJCHLUYSNBQZ-UHFFFAOYSA-N
MW439.39 g/mol
LogP1.41
Rot. Bonds4

About N-(pyridin-3-ylmethyl)-3-pyrimidin-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid

N-(pyridin-3-ylmethyl)-3-pyrimidin-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155843544) has the molecular formula C19H20F3N5O4 and a molecular weight of 439.39 g/mol. Its IUPAC name is N-(pyridin-3-ylmethyl)-3-pyrimidin-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(pyridin-3-ylmethyl)-3-pyrimidin-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155843544
Molecular FormulaC19H20F3N5O4
Molecular Weight439.39 g/mol
Exact Mass439.15
IUPAC NameN-(pyridin-3-ylmethyl)-3-pyrimidin-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cccnc1)C1CC2CN(c3ncccn3)CC1O2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N5O2.C2HF3O2/c23-16(21-9-12-3-1-4-18-8-12)14-7-13-10-22(11-15(14)24-13)17-19-5-2-6-20-17;3-2(4,5)1(6)7/h1-6,8,13-15H,7,9-11H2,(H,21,23);(H,6,7)
InChIKeySHSJCHLUYSNBQZ-UHFFFAOYSA-N
XLogP1.41
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(pyridin-3-ylmethyl)-3-pyrimidin-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 131662584
(1S,5S,6R)-N,3-bis(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98780019
3-(pyridin-2-ylmethyl)-N-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 131663587
(1S,5S,6R)-3-(cyclopropylmethyl)-N-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98780052
(2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023054
(2S,3aS,6aS)-N-(pyridin-3-ylmethyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023374
(1R,5S,6R)-3-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 124790206
(1S,5R,6S)-3-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155563671
3-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 131645815
(3S,4S)-4-(methoxymethyl)-N-(pyridin-3-ylmethyl)-1-pyrimidin-2-ylpyrrolidine-3-carboxamide
CID 110203471
2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid)
CID 155847257
(1R,5S,6S)-N-benzyl-3-[(4-methoxyphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155859930

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-3-ylmethyl)-3-pyrimidin-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(pyridin-3-ylmethyl)-3-pyrimidin-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid (CID 155843544) is N-(pyridin-3-ylmethyl)-3-pyrimidin-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(pyridin-3-ylmethyl)-3-pyrimidin-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(pyridin-3-ylmethyl)-3-pyrimidin-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCc1cccnc1)C1CC2CN(c3ncccn3)CC1O2.O=C(O)C(F)(F)F.
What is the InChIKey of N-(pyridin-3-ylmethyl)-3-pyrimidin-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SHSJCHLUYSNBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2.C2HF3O2/c23-16(21-9-12-3-1-4-18-8-12)14-7-13-10-22(11-15(14)24-13)17-19-5-2-6-20-17;3-2(4,5)1(6)7/h1-6,8,13-15H,7,9-11H2,(H,21,23);(H,6,7).
What are the key properties of N-(pyridin-3-ylmethyl)-3-pyrimidin-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
N-(pyridin-3-ylmethyl)-3-pyrimidin-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 439.39 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-3-ylmethyl)-3-pyrimidin-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).