N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)

C20H22F7N5O5S — CID 155841948

IUPACN-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cnc(NC2COC3(CCCN(Cc4nccs4)C3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20FN5OS.2C2HF3O2/c17-12-7-19-15(20-8-12)21-13-6-16(23-10-13)2-1-4-22(11-16)9-14-18-3-5-24-14;2*3-2(4,5)1(6)7/h3,5,7-8,13H,1-2,4,6,9-11H2,(H,19,20,21);2*(H,6,7)
InChIKeyGDDJOGMPVRIBJM-UHFFFAOYSA-N
MW577.48 g/mol
LogP3.57
Rot. Bonds4

About N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)

N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155841948) has the molecular formula C20H22F7N5O5S and a molecular weight of 577.48 g/mol. Its IUPAC name is N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155841948
Molecular FormulaC20H22F7N5O5S
Molecular Weight577.48 g/mol
Exact Mass577.12
IUPAC NameN-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cnc(NC2COC3(CCCN(Cc4nccs4)C3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20FN5OS.2C2HF3O2/c17-12-7-19-15(20-8-12)21-13-6-16(23-10-13)2-1-4-22(11-16)9-14-18-3-5-24-14;2*3-2(4,5)1(6)7/h3,5,7-8,13H,1-2,4,6,9-11H2,(H,19,20,21);2*(H,6,7)
InChIKeyGDDJOGMPVRIBJM-UHFFFAOYSA-N
XLogP3.57
TPSA137.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.48
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

2-(5-Fluoropyrimidin-2-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118746865
N-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
CID 127022516
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371824
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371825
(3R,5R)-N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 98813697
(3R,5S)-N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 98813698
N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131660198
2-[[3-(Methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155824459
N-[[(5R,7R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155826106
9-(5-Fluoropyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155827577
11-Pyrimidin-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155828476
N-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155829345

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 155841948) is N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) is Fc1cnc(NC2COC3(CCCN(Cc4nccs4)C3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GDDJOGMPVRIBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5OS.2C2HF3O2/c17-12-7-19-15(20-8-12)21-13-6-16(23-10-13)2-1-4-22(11-16)9-14-18-3-5-24-14;2*3-2(4,5)1(6)7/h3,5,7-8,13H,1-2,4,6,9-11H2,(H,19,20,21);2*(H,6,7).
What are the key properties of N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?
N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 577.48 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155841948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).