(2S,5S)-7-(5-fluoropyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane

C16H20FN5O2 — CID 124520350

IUPAC(2S,5S)-7-(5-fluoropyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
SMILESFc1cnc(N2CCOC[C@]3(CC[C@@H](Cn4cccn4)O3)C2)nc1
InChIInChI=1S/C16H20FN5O2/c17-13-8-18-15(19-9-13)21-6-7-23-12-16(11-21)3-2-14(24-16)10-22-5-1-4-20-22/h1,4-5,8-9,14H,2-3,6-7,10-12H2/t14-,16-/m0/s1
InChIKeyWTRWUKJKXSTUBW-HOCLYGCPSA-N
MW333.37 g/mol
LogP1.27
Rot. Bonds3

About (2S,5S)-7-(5-fluoropyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane

(2S,5S)-7-(5-fluoropyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane (PubChem CID 124520350) has the molecular formula C16H20FN5O2 and a molecular weight of 333.37 g/mol. Its IUPAC name is (2S,5S)-7-(5-fluoropyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane.

Molecular Properties

Compound Name(2S,5S)-7-(5-fluoropyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
PubChem CID124520350
Molecular FormulaC16H20FN5O2
Molecular Weight333.37 g/mol
Exact Mass333.16
IUPAC Name(2S,5S)-7-(5-fluoropyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
SMILESFc1cnc(N2CCOC[C@]3(CC[C@@H](Cn4cccn4)O3)C2)nc1
InChIInChI=1S/C16H20FN5O2/c17-13-8-18-15(19-9-13)21-6-7-23-12-16(11-21)3-2-14(24-16)10-22-5-1-4-20-22/h1,4-5,8-9,14H,2-3,6-7,10-12H2/t14-,16-/m0/s1
InChIKeyWTRWUKJKXSTUBW-HOCLYGCPSA-N
XLogP1.27
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-(5-Fluoropyrimidin-2-yl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane
CID 134071081
(2R,5R)-7-(5-fluoropyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 97385887
(2R,5S)-7-(5-fluoropyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 97385888
(3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98778554
(3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98778555
(2S,5R)-7-(5-fluoropyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124520349
(3R,5S)-7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124522087
(3R,5R)-7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124522088
7-(5-Fluoropyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131643719
7-(5-Fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131644272
7-(5-Fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 134079534
(2R,5S)-7-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 97385933

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-7-(5-fluoropyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The IUPAC name of (2S,5S)-7-(5-fluoropyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane (CID 124520350) is (2S,5S)-7-(5-fluoropyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane.
What is the SMILES notation for (2S,5S)-7-(5-fluoropyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The canonical SMILES for (2S,5S)-7-(5-fluoropyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane is Fc1cnc(N2CCOC[C@]3(CC[C@@H](Cn4cccn4)O3)C2)nc1.
What is the InChIKey of (2S,5S)-7-(5-fluoropyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The InChIKey is WTRWUKJKXSTUBW-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H20FN5O2/c17-13-8-18-15(19-9-13)21-6-7-23-12-16(11-21)3-2-14(24-16)10-22-5-1-4-20-22/h1,4-5,8-9,14H,2-3,6-7,10-12H2/t14-,16-/m0/s1.
What are the key properties of (2S,5S)-7-(5-fluoropyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
(2S,5S)-7-(5-fluoropyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane has a molecular weight of 333.37 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-7-(5-fluoropyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane is sourced from PubChem (CID 124520350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).