4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one

C21H20F4N4O2 — CID 138750800

IUPAC4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cn([C@H]3CCOC3)c(=O)cc2n1
InChIInChI=1S/C21H20F4N4O2/c1-11(14-4-3-5-16(19(14)22)21(23,24)25)26-20-15-9-29(13-6-7-31-10-13)18(30)8-17(15)27-12(2)28-20/h3-5,8-9,11,13H,6-7,10H2,1-2H3,(H,26,27,28)/t11-,13+/m1/s1
InChIKeyDAADBDCVWSUHHK-YPMHNXCESA-N
MW436.41 g/mol
LogP4.39
Rot. Bonds4

About 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one

4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750800) has the molecular formula C21H20F4N4O2 and a molecular weight of 436.41 g/mol. Its IUPAC name is 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one
PubChem CID138750800
Molecular FormulaC21H20F4N4O2
Molecular Weight436.41 g/mol
Exact Mass436.15
IUPAC Name4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cn([C@H]3CCOC3)c(=O)cc2n1
InChIInChI=1S/C21H20F4N4O2/c1-11(14-4-3-5-16(19(14)22)21(23,24)25)26-20-15-9-29(13-6-7-31-10-13)18(30)8-17(15)27-12(2)28-20/h3-5,8-9,11,13H,6-7,10H2,1-2H3,(H,26,27,28)/t11-,13+/m1/s1
InChIKeyDAADBDCVWSUHHK-YPMHNXCESA-N
XLogP4.39
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one (CID 138750800) is 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cn([C@H]3CCOC3)c(=O)cc2n1.
What is the InChIKey of 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is DAADBDCVWSUHHK-YPMHNXCESA-N. The full InChI is InChI=1S/C21H20F4N4O2/c1-11(14-4-3-5-16(19(14)22)21(23,24)25)26-20-15-9-29(13-6-7-31-10-13)18(30)8-17(15)27-12(2)28-20/h3-5,8-9,11,13H,6-7,10H2,1-2H3,(H,26,27,28)/t11-,13+/m1/s1.
What are the key properties of 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 436.41 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).