2-(5-fluoropyrimidin-2-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

C20H21F7N4O6S — CID 155831727

IUPAC2-(5-fluoropyrimidin-2-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(COC2CCOC3(C2)CN(c2ncc(F)cn2)C3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19FN4O2S.2C2HF3O2/c1-11-20-13(8-24-11)7-22-14-2-3-23-16(4-14)9-21(10-16)15-18-5-12(17)6-19-15;2*3-2(4,5)1(6)7/h5-6,8,14H,2-4,7,9-10H2,1H3;2*(H,6,7)
InChIKeyLGOSYDWTNVSUQT-UHFFFAOYSA-N
MW578.46 g/mol
LogP3.60
Rot. Bonds4

About 2-(5-fluoropyrimidin-2-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

2-(5-fluoropyrimidin-2-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155831727) has the molecular formula C20H21F7N4O6S and a molecular weight of 578.46 g/mol. Its IUPAC name is 2-(5-fluoropyrimidin-2-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(5-fluoropyrimidin-2-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155831727
Molecular FormulaC20H21F7N4O6S
Molecular Weight578.46 g/mol
Exact Mass578.11
IUPAC Name2-(5-fluoropyrimidin-2-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(COC2CCOC3(C2)CN(c2ncc(F)cn2)C3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19FN4O2S.2C2HF3O2/c1-11-20-13(8-24-11)7-22-14-2-3-23-16(4-14)9-21(10-16)15-18-5-12(17)6-19-15;2*3-2(4,5)1(6)7/h5-6,8,14H,2-4,7,9-10H2,1H3;2*(H,6,7)
InChIKeyLGOSYDWTNVSUQT-UHFFFAOYSA-N
XLogP3.60
TPSA134.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.46
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-(5-fluoropyrimidin-2-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(8S)-2-(5-fluoropyrimidin-2-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-oxa-2-azaspiro[3.5]nonane
CID 124813160
(8R)-2-(5-fluoropyrimidin-2-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-oxa-2-azaspiro[3.5]nonane
CID 124813161
2-(5-Fluoropyrimidin-2-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-oxa-2-azaspiro[3.5]nonane
CID 131644023
2-(5-Fluoropyrimidin-2-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-thia-2-azaspiro[3.4]octane
CID 133139504
(3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155825642
3-[(2-Methyl-1,3-thiazol-4-yl)methoxy]-8-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155835671
N,N-dimethyl-6-[8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155839495
2-[(4-Methyl-1,3-thiazol-2-yl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155846012
8-Pyrimidin-2-yloxy-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155850787
(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155852511
4-(5-Fluoropyrimidin-2-yl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155854097
2-[(4-Methyl-1,3-thiazol-5-yl)methyl]-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155859698

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoropyrimidin-2-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(5-fluoropyrimidin-2-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155831727) is 2-(5-fluoropyrimidin-2-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(5-fluoropyrimidin-2-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(5-fluoropyrimidin-2-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is Cc1nc(COC2CCOC3(C2)CN(c2ncc(F)cn2)C3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(5-fluoropyrimidin-2-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LGOSYDWTNVSUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O2S.2C2HF3O2/c1-11-20-13(8-24-11)7-22-14-2-3-23-16(4-14)9-21(10-16)15-18-5-12(17)6-19-15;2*3-2(4,5)1(6)7/h5-6,8,14H,2-4,7,9-10H2,1H3;2*(H,6,7).
What are the key properties of 2-(5-fluoropyrimidin-2-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
2-(5-fluoropyrimidin-2-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 578.46 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoropyrimidin-2-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155831727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).