(1S,5R,6R)-3-(5-fluoropyrimidin-2-yl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

C16H16FN5O2 — CID 133144254

IUPAC(1S,5R,6R)-3-(5-fluoropyrimidin-2-yl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESO=C(Nc1cccnc1)[C@@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@@H]1O2
InChIInChI=1S/C16H16FN5O2/c17-10-5-19-16(20-6-10)22-8-12-4-13(14(9-22)24-12)15(23)21-11-2-1-3-18-7-11/h1-3,5-7,12-14H,4,8-9H2,(H,21,23)/t12-,13+,14-/m0/s1
InChIKeyHHQDOUADDNNEIM-MJBXVCDLSA-N
MW329.34 g/mol
LogP1.24
Rot. Bonds3

About (1S,5R,6R)-3-(5-fluoropyrimidin-2-yl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

(1S,5R,6R)-3-(5-fluoropyrimidin-2-yl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 133144254) has the molecular formula C16H16FN5O2 and a molecular weight of 329.34 g/mol. Its IUPAC name is (1S,5R,6R)-3-(5-fluoropyrimidin-2-yl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R,6R)-3-(5-fluoropyrimidin-2-yl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID133144254
Molecular FormulaC16H16FN5O2
Molecular Weight329.34 g/mol
Exact Mass329.13
IUPAC Name(1S,5R,6R)-3-(5-fluoropyrimidin-2-yl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESO=C(Nc1cccnc1)[C@@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@@H]1O2
InChIInChI=1S/C16H16FN5O2/c17-10-5-19-16(20-6-10)22-8-12-4-13(14(9-22)24-12)15(23)21-11-2-1-3-18-7-11/h1-3,5-7,12-14H,4,8-9H2,(H,21,23)/t12-,13+,14-/m0/s1
InChIKeyHHQDOUADDNNEIM-MJBXVCDLSA-N
XLogP1.24
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,5R,6R)-3-methyl-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133141739
(1S,5R,6R)-3-[(4-fluorophenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133142629
(1R,5S,6R)-3-ethyl-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 124830701
N-(pyridin-3-ylmethyl)-3-pyrimidin-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 131662584
[(1S,5R,6S)-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 155544111
(1S,5S,6S)-N-[2-(dimethylamino)ethyl]-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98779886
(1S,5R,6S)-3-(2-methylpropylsulfonyl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155510427
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
(1R,5S,6S)-3-[(3-methylphenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155900958
trans-(1R,2R)-2-methyl-N-pyridin-3-ylcyclopropane-1-carboxamide
CID 131159605
(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
N-pyridin-3-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 10263302

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-3-(5-fluoropyrimidin-2-yl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1S,5R,6R)-3-(5-fluoropyrimidin-2-yl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 133144254) is (1S,5R,6R)-3-(5-fluoropyrimidin-2-yl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1S,5R,6R)-3-(5-fluoropyrimidin-2-yl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1S,5R,6R)-3-(5-fluoropyrimidin-2-yl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is O=C(Nc1cccnc1)[C@@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@@H]1O2.
What is the InChIKey of (1S,5R,6R)-3-(5-fluoropyrimidin-2-yl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is HHQDOUADDNNEIM-MJBXVCDLSA-N. The full InChI is InChI=1S/C16H16FN5O2/c17-10-5-19-16(20-6-10)22-8-12-4-13(14(9-22)24-12)15(23)21-11-2-1-3-18-7-11/h1-3,5-7,12-14H,4,8-9H2,(H,21,23)/t12-,13+,14-/m0/s1.
What are the key properties of (1S,5R,6R)-3-(5-fluoropyrimidin-2-yl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
(1S,5R,6R)-3-(5-fluoropyrimidin-2-yl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 329.34 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-3-(5-fluoropyrimidin-2-yl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 133144254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).