3-[(5-fluoropyrimidin-2-yl)amino]-N,N-dimethyl-1-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid

C17H23F4N5O4 — CID 155868958

IUPAC3-[(5-fluoropyrimidin-2-yl)amino]-N,N-dimethyl-1-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N1CCCC2(CC(Nc3ncc(F)cn3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22FN5O2.C2HF3O2/c1-20(2)14(22)21-5-3-4-15(10-21)6-12(9-23-15)19-13-17-7-11(16)8-18-13;3-2(4,5)1(6)7/h7-8,12H,3-6,9-10H2,1-2H3,(H,17,18,19);(H,6,7)
InChIKeyWEEOGJLQLWOGAA-UHFFFAOYSA-N
MW437.39 g/mol
LogP1.97
Rot. Bonds2

About 3-[(5-fluoropyrimidin-2-yl)amino]-N,N-dimethyl-1-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid

3-[(5-fluoropyrimidin-2-yl)amino]-N,N-dimethyl-1-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155868958) has the molecular formula C17H23F4N5O4 and a molecular weight of 437.39 g/mol. Its IUPAC name is 3-[(5-fluoropyrimidin-2-yl)amino]-N,N-dimethyl-1-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(5-fluoropyrimidin-2-yl)amino]-N,N-dimethyl-1-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155868958
Molecular FormulaC17H23F4N5O4
Molecular Weight437.39 g/mol
Exact Mass437.17
IUPAC Name3-[(5-fluoropyrimidin-2-yl)amino]-N,N-dimethyl-1-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N1CCCC2(CC(Nc3ncc(F)cn3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22FN5O2.C2HF3O2/c1-20(2)14(22)21-5-3-4-15(10-21)6-12(9-23-15)19-13-17-7-11(16)8-18-13;3-2(4,5)1(6)7/h7-8,12H,3-6,9-10H2,1-2H3,(H,17,18,19);(H,6,7)
InChIKeyWEEOGJLQLWOGAA-UHFFFAOYSA-N
XLogP1.97
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-{[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide
CID 72937737
1,1-Dimethyl-3-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]urea
CID 118739194
2-methyl-N-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide
CID 118739200
N-methyl-2-[(8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-yl)oxy]acetamide;2,2,2-trifluoroacetic acid
CID 118742869
N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131660511
methyl (2R,3S,3aR,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 162735037
(2R,3S,3aR,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid
CID 169760183
(2R,3S,3aR,6aR)-3-amino-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid
CID 169760533
(3R,5R)-9-(cyclopropylmethyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371846
(3S,5R)-9-(cyclopropylmethyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371847
(3R,5S)-9-(cyclopropylmethyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371848
(3S,5S)-9-(cyclopropylmethyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371849

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoropyrimidin-2-yl)amino]-N,N-dimethyl-1-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(5-fluoropyrimidin-2-yl)amino]-N,N-dimethyl-1-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid (CID 155868958) is 3-[(5-fluoropyrimidin-2-yl)amino]-N,N-dimethyl-1-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(5-fluoropyrimidin-2-yl)amino]-N,N-dimethyl-1-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(5-fluoropyrimidin-2-yl)amino]-N,N-dimethyl-1-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)N1CCCC2(CC(Nc3ncc(F)cn3)CO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(5-fluoropyrimidin-2-yl)amino]-N,N-dimethyl-1-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WEEOGJLQLWOGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN5O2.C2HF3O2/c1-20(2)14(22)21-5-3-4-15(10-21)6-12(9-23-15)19-13-17-7-11(16)8-18-13;3-2(4,5)1(6)7/h7-8,12H,3-6,9-10H2,1-2H3,(H,17,18,19);(H,6,7).
What are the key properties of 3-[(5-fluoropyrimidin-2-yl)amino]-N,N-dimethyl-1-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid?
3-[(5-fluoropyrimidin-2-yl)amino]-N,N-dimethyl-1-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 437.39 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoropyrimidin-2-yl)amino]-N,N-dimethyl-1-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155868958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).