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

C19H22F4N4O3S — CID 171697134

IUPACN-(5-fluoropyrimidin-2-yl)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESFc1cnc(NC2COC3(CCCN(Cc4cccs4)C3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21FN4OS.C2HF3O2/c18-13-8-19-16(20-9-13)21-14-7-17(23-11-14)4-2-5-22(12-17)10-15-3-1-6-24-15;3-2(4,5)1(6)7/h1,3,6,8-9,14H,2,4-5,7,10-12H2,(H,19,20,21);(H,6,7)
InChIKeyVGVZYUHZGPIBAE-UHFFFAOYSA-N
MW462.47 g/mol
LogP3.55
Rot. Bonds4

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

N-(5-fluoropyrimidin-2-yl)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 171697134) has the molecular formula C19H22F4N4O3S and a molecular weight of 462.47 g/mol. Its IUPAC name is N-(5-fluoropyrimidin-2-yl)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(5-fluoropyrimidin-2-yl)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
PubChem CID171697134
Molecular FormulaC19H22F4N4O3S
Molecular Weight462.47 g/mol
Exact Mass462.13
IUPAC NameN-(5-fluoropyrimidin-2-yl)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESFc1cnc(NC2COC3(CCCN(Cc4cccs4)C3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21FN4OS.C2HF3O2/c18-13-8-19-16(20-9-13)21-14-7-17(23-11-14)4-2-5-22(12-17)10-15-3-1-6-24-15;3-2(4,5)1(6)7/h1,3,6,8-9,14H,2,4-5,7,10-12H2,(H,19,20,21);(H,6,7)
InChIKeyVGVZYUHZGPIBAE-UHFFFAOYSA-N
XLogP3.55
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-fluoropyrimidin-2-yl)-9-(furan-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 171696764
9-(pyridin-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171695401
(3R,5S)-N-pyrimidin-2-yl-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98778004
N-(6-methylpyridazin-3-yl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171686063
2-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
CID 155849676
N-(5-fluoropyrimidin-2-yl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131652690
(3R,5S)-7-benzyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98778038
N-(5-fluoropyrimidin-2-yl)-9-[(5-methylfuran-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131644562
(3R,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(5-methylfuran-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 98813699
N-(3-fluoro-2-pyridinyl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171696681
[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid
CID 171688641
7-(pyridin-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171689944

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoropyrimidin-2-yl)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(5-fluoropyrimidin-2-yl)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (CID 171697134) is N-(5-fluoropyrimidin-2-yl)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(5-fluoropyrimidin-2-yl)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(5-fluoropyrimidin-2-yl)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is Fc1cnc(NC2COC3(CCCN(Cc4cccs4)C3)C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(5-fluoropyrimidin-2-yl)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is VGVZYUHZGPIBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4OS.C2HF3O2/c18-13-8-19-16(20-9-13)21-14-7-17(23-11-14)4-2-5-22(12-17)10-15-3-1-6-24-15;3-2(4,5)1(6)7/h1,3,6,8-9,14H,2,4-5,7,10-12H2,(H,19,20,21);(H,6,7).
What are the key properties of N-(5-fluoropyrimidin-2-yl)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
N-(5-fluoropyrimidin-2-yl)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 462.47 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoropyrimidin-2-yl)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171697134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).