(2R)-N-[6-(2,2-difluoroethoxy)pyrimidin-4-yl]spiro[1,3-dihydropyrrole-2,3'-1-azabicyclo[2.2.2]octane]-5-amine

C16H21F2N5O — CID 141251307

IUPAC(2R)-N-[6-(2,2-difluoroethoxy)pyrimidin-4-yl]spiro[1,3-dihydropyrrole-2,3'-1-azabicyclo[2.2.2]octane]-5-amine
SMILESFC(F)COc1cc(NC2=CC[C@@]3(CN4CCC3CC4)N2)ncn1
InChIInChI=1S/C16H21F2N5O/c17-12(18)8-24-15-7-14(19-10-20-15)21-13-1-4-16(22-13)9-23-5-2-11(16)3-6-23/h1,7,10-12,22H,2-6,8-9H2,(H,19,20,21)/t16-/m0/s1
InChIKeyMCXWDQZHWBQUER-INIZCTEOSA-N
MW337.37 g/mol
LogP1.83
Rot. Bonds5

About (2R)-N-[6-(2,2-difluoroethoxy)pyrimidin-4-yl]spiro[1,3-dihydropyrrole-2,3'-1-azabicyclo[2.2.2]octane]-5-amine

(2R)-N-[6-(2,2-difluoroethoxy)pyrimidin-4-yl]spiro[1,3-dihydropyrrole-2,3'-1-azabicyclo[2.2.2]octane]-5-amine (PubChem CID 141251307) has the molecular formula C16H21F2N5O and a molecular weight of 337.37 g/mol. Its IUPAC name is (2R)-N-[6-(2,2-difluoroethoxy)pyrimidin-4-yl]spiro[1,3-dihydropyrrole-2,3'-1-azabicyclo[2.2.2]octane]-5-amine.

Molecular Properties

Compound Name(2R)-N-[6-(2,2-difluoroethoxy)pyrimidin-4-yl]spiro[1,3-dihydropyrrole-2,3'-1-azabicyclo[2.2.2]octane]-5-amine
PubChem CID141251307
Molecular FormulaC16H21F2N5O
Molecular Weight337.37 g/mol
Exact Mass337.17
IUPAC Name(2R)-N-[6-(2,2-difluoroethoxy)pyrimidin-4-yl]spiro[1,3-dihydropyrrole-2,3'-1-azabicyclo[2.2.2]octane]-5-amine
SMILESFC(F)COc1cc(NC2=CC[C@@]3(CN4CCC3CC4)N2)ncn1
InChIInChI=1S/C16H21F2N5O/c17-12(18)8-24-15-7-14(19-10-20-15)21-13-1-4-16(22-13)9-23-5-2-11(16)3-6-23/h1,7,10-12,22H,2-6,8-9H2,(H,19,20,21)/t16-/m0/s1
InChIKeyMCXWDQZHWBQUER-INIZCTEOSA-N
XLogP1.83
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[6-(2,2-difluoroethoxy)pyrimidin-4-yl]spiro[1,3-dihydropyrrole-2,3'-1-azabicyclo[2.2.2]octane]-5-amine?
The IUPAC name of (2R)-N-[6-(2,2-difluoroethoxy)pyrimidin-4-yl]spiro[1,3-dihydropyrrole-2,3'-1-azabicyclo[2.2.2]octane]-5-amine (CID 141251307) is (2R)-N-[6-(2,2-difluoroethoxy)pyrimidin-4-yl]spiro[1,3-dihydropyrrole-2,3'-1-azabicyclo[2.2.2]octane]-5-amine.
What is the SMILES notation for (2R)-N-[6-(2,2-difluoroethoxy)pyrimidin-4-yl]spiro[1,3-dihydropyrrole-2,3'-1-azabicyclo[2.2.2]octane]-5-amine?
The canonical SMILES for (2R)-N-[6-(2,2-difluoroethoxy)pyrimidin-4-yl]spiro[1,3-dihydropyrrole-2,3'-1-azabicyclo[2.2.2]octane]-5-amine is FC(F)COc1cc(NC2=CC[C@@]3(CN4CCC3CC4)N2)ncn1.
What is the InChIKey of (2R)-N-[6-(2,2-difluoroethoxy)pyrimidin-4-yl]spiro[1,3-dihydropyrrole-2,3'-1-azabicyclo[2.2.2]octane]-5-amine?
The InChIKey is MCXWDQZHWBQUER-INIZCTEOSA-N. The full InChI is InChI=1S/C16H21F2N5O/c17-12(18)8-24-15-7-14(19-10-20-15)21-13-1-4-16(22-13)9-23-5-2-11(16)3-6-23/h1,7,10-12,22H,2-6,8-9H2,(H,19,20,21)/t16-/m0/s1.
What are the key properties of (2R)-N-[6-(2,2-difluoroethoxy)pyrimidin-4-yl]spiro[1,3-dihydropyrrole-2,3'-1-azabicyclo[2.2.2]octane]-5-amine?
(2R)-N-[6-(2,2-difluoroethoxy)pyrimidin-4-yl]spiro[1,3-dihydropyrrole-2,3'-1-azabicyclo[2.2.2]octane]-5-amine has a molecular weight of 337.37 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[6-(2,2-difluoroethoxy)pyrimidin-4-yl]spiro[1,3-dihydropyrrole-2,3'-1-azabicyclo[2.2.2]octane]-5-amine is sourced from PubChem (CID 141251307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).