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

C22H25F7N4O5S — CID 155824618

IUPACN-(5-fluoropyrimidin-2-yl)-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCCC3(CC(Nc4ncc(F)cn4)CO3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23FN4OS.2C2HF3O2/c1-13-3-4-16(25-13)10-23-6-2-5-18(12-23)7-15(11-24-18)22-17-20-8-14(19)9-21-17;2*3-2(4,5)1(6)7/h3-4,8-9,15H,2,5-7,10-12H2,1H3,(H,20,21,22);2*(H,6,7)
InChIKeyAACSVFYTYFUKJG-UHFFFAOYSA-N
MW590.52 g/mol
LogP4.49
Rot. Bonds4

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

N-(5-fluoropyrimidin-2-yl)-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155824618) has the molecular formula C22H25F7N4O5S and a molecular weight of 590.52 g/mol. Its IUPAC name is N-(5-fluoropyrimidin-2-yl)-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-(5-fluoropyrimidin-2-yl)-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155824618
Molecular FormulaC22H25F7N4O5S
Molecular Weight590.52 g/mol
Exact Mass590.14
IUPAC NameN-(5-fluoropyrimidin-2-yl)-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCCC3(CC(Nc4ncc(F)cn4)CO3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23FN4OS.2C2HF3O2/c1-13-3-4-16(25-13)10-23-6-2-5-18(12-23)7-15(11-24-18)22-17-20-8-14(19)9-21-17;2*3-2(4,5)1(6)7/h3-4,8-9,15H,2,5-7,10-12H2,1H3,(H,20,21,22);2*(H,6,7)
InChIKeyAACSVFYTYFUKJG-UHFFFAOYSA-N
XLogP4.49
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.52
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 118743776
N-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 118743775
8-(5-Fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118744411
9-(5-Methylpyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746467
4-(5-Fluoropyrimidin-2-yl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746468
9-(5-Fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746469
11-Pyrimidin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118746650
cis-3-[(S*)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino](2-thienyl)methyl]cyclobutanol
CID 91783689
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371828
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371829
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97412210
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97412211

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoropyrimidin-2-yl)-9-[(5-methylthiophen-2-yl)methyl]-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-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 155824618) is N-(5-fluoropyrimidin-2-yl)-9-[(5-methylthiophen-2-yl)methyl]-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-[(5-methylthiophen-2-yl)methyl]-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-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCCC3(CC(Nc4ncc(F)cn4)CO3)C2)s1.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-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AACSVFYTYFUKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4OS.2C2HF3O2/c1-13-3-4-16(25-13)10-23-6-2-5-18(12-23)7-15(11-24-18)22-17-20-8-14(19)9-21-17;2*3-2(4,5)1(6)7/h3-4,8-9,15H,2,5-7,10-12H2,1H3,(H,20,21,22);2*(H,6,7).
What are the key properties of N-(5-fluoropyrimidin-2-yl)-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?
N-(5-fluoropyrimidin-2-yl)-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 590.52 g/mol, XLogP of 4.49, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoropyrimidin-2-yl)-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155824618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).