(3-fluorophenyl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid

C21H22F4N4O4 — CID 155843536

IUPAC(3-fluorophenyl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccc(F)c1)N1CC2(CCC(CNc3ncccn3)CO2)C1
InChIInChI=1S/C19H21FN4O2.C2HF3O2/c20-16-4-1-3-15(9-16)17(25)24-12-19(13-24)6-5-14(11-26-19)10-23-18-21-7-2-8-22-18;3-2(4,5)1(6)7/h1-4,7-9,14H,5-6,10-13H2,(H,21,22,23);(H,6,7)
InChIKeyOZUWCQWENSSUJR-UHFFFAOYSA-N
MW470.42 g/mol
LogP2.98
Rot. Bonds4

About (3-fluorophenyl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid

(3-fluorophenyl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155843536) has the molecular formula C21H22F4N4O4 and a molecular weight of 470.42 g/mol. Its IUPAC name is (3-fluorophenyl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3-fluorophenyl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155843536
Molecular FormulaC21H22F4N4O4
Molecular Weight470.42 g/mol
Exact Mass470.16
IUPAC Name(3-fluorophenyl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccc(F)c1)N1CC2(CCC(CNc3ncccn3)CO2)C1
InChIInChI=1S/C19H21FN4O2.C2HF3O2/c20-16-4-1-3-15(9-16)17(25)24-12-19(13-24)6-5-14(11-26-19)10-23-18-21-7-2-8-22-18;3-2(4,5)1(6)7/h1-4,7-9,14H,5-6,10-13H2,(H,21,22,23);(H,6,7)
InChIKeyOZUWCQWENSSUJR-UHFFFAOYSA-N
XLogP2.98
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-N-methyl-N-(oxan-4-yl)-4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]benzamide
CID 89489805
2-fluoro-N-(oxan-4-yl)-4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]benzamide
CID 89489942
N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127021825
N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127021981
[(5aR,8aS)-7-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
CID 127022030
[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
CID 127022600
Tert-butyl 4-[[(2,4-difluorobenzoyl)-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 58702270
2-fluoro-N-(oxan-4-yl)-4-[1-[[4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]benzamide
CID 123372092
2-fluoro-N-(oxan-4-yl)-4-[(1S)-1-[[4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]benzamide
CID 130273142
2-fluoro-N-methyl-N-(oxan-4-yl)-4-[(1S)-1-[[4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]benzamide
CID 130274153
2-fluoro-N-methyl-N-(oxan-4-yl)-4-[[[4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]methyl]benzamide
CID 130285335
2-fluoro-N-(oxan-4-yl)-4-[[[4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]methyl]benzamide
CID 130285412

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (3-fluorophenyl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 155843536) is (3-fluorophenyl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3-fluorophenyl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3-fluorophenyl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccc(F)c1)N1CC2(CCC(CNc3ncccn3)CO2)C1.
What is the InChIKey of (3-fluorophenyl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is OZUWCQWENSSUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2.C2HF3O2/c20-16-4-1-3-15(9-16)17(25)24-12-19(13-24)6-5-14(11-26-19)10-23-18-21-7-2-8-22-18;3-2(4,5)1(6)7/h1-4,7-9,14H,5-6,10-13H2,(H,21,22,23);(H,6,7).
What are the key properties of (3-fluorophenyl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?
(3-fluorophenyl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 470.42 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).