6-[(1S)-1-[2-fluoro-4-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one

C25H25F4N5O3 — CID 178098162

IUPAC6-[(1S)-1-[2-fluoro-4-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESCc1nc2nc(C(F)(F)F)c([C@H](C)Nc3ccc(C(=O)N4CCCC5(CCO5)C4)cc3F)cc2c(=O)[nH]1
InChIInChI=1S/C25H25F4N5O3/c1-13(16-11-17-21(31-14(2)32-22(17)35)33-20(16)25(27,28)29)30-19-5-4-15(10-18(19)26)23(36)34-8-3-6-24(12-34)7-9-37-24/h4-5,10-11,13,30H,3,6-9,12H2,1-2H3,(H,31,32,33,35)/t13-,24?/m0/s1
InChIKeyYZXXTMAPBYSPFI-LNHXHEARSA-N
MW519.50 g/mol
LogP4.35
Rot. Bonds4

About 6-[(1S)-1-[2-fluoro-4-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one

6-[(1S)-1-[2-fluoro-4-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 178098162) has the molecular formula C25H25F4N5O3 and a molecular weight of 519.50 g/mol. Its IUPAC name is 6-[(1S)-1-[2-fluoro-4-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(1S)-1-[2-fluoro-4-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID178098162
Molecular FormulaC25H25F4N5O3
Molecular Weight519.50 g/mol
Exact Mass519.19
IUPAC Name6-[(1S)-1-[2-fluoro-4-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESCc1nc2nc(C(F)(F)F)c([C@H](C)Nc3ccc(C(=O)N4CCCC5(CCO5)C4)cc3F)cc2c(=O)[nH]1
InChIInChI=1S/C25H25F4N5O3/c1-13(16-11-17-21(31-14(2)32-22(17)35)33-20(16)25(27,28)29)30-19-5-4-15(10-18(19)26)23(36)34-8-3-6-24(12-34)7-9-37-24/h4-5,10-11,13,30H,3,6-9,12H2,1-2H3,(H,31,32,33,35)/t13-,24?/m0/s1
InChIKeyYZXXTMAPBYSPFI-LNHXHEARSA-N
XLogP4.35
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.50
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[(1S)-1-[2-fluoro-4-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[2-fluoro-4-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(1S)-1-[2-fluoro-4-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one (CID 178098162) is 6-[(1S)-1-[2-fluoro-4-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(1S)-1-[2-fluoro-4-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(1S)-1-[2-fluoro-4-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one is Cc1nc2nc(C(F)(F)F)c([C@H](C)Nc3ccc(C(=O)N4CCCC5(CCO5)C4)cc3F)cc2c(=O)[nH]1.
What is the InChIKey of 6-[(1S)-1-[2-fluoro-4-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is YZXXTMAPBYSPFI-LNHXHEARSA-N. The full InChI is InChI=1S/C25H25F4N5O3/c1-13(16-11-17-21(31-14(2)32-22(17)35)33-20(16)25(27,28)29)30-19-5-4-15(10-18(19)26)23(36)34-8-3-6-24(12-34)7-9-37-24/h4-5,10-11,13,30H,3,6-9,12H2,1-2H3,(H,31,32,33,35)/t13-,24?/m0/s1.
What are the key properties of 6-[(1S)-1-[2-fluoro-4-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one?
6-[(1S)-1-[2-fluoro-4-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 519.50 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-[2-fluoro-4-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 178098162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).