1-[(2S)-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methyl-4-oxobutyl]-3-methyl-2H-pyrrol-5-one

C19H20F6N4O2 — CID 143301920

IUPAC1-[(2S)-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methyl-4-oxobutyl]-3-methyl-2H-pyrrol-5-one
SMILESCC1=CC(=O)N(C[C@@H](C)CC(=O)N2CCc3c(nc(C(F)(F)F)nc3C(F)(F)F)C2)C1
InChIInChI=1S/C19H20F6N4O2/c1-10(7-29-8-11(2)6-15(29)31)5-14(30)28-4-3-12-13(9-28)26-17(19(23,24)25)27-16(12)18(20,21)22/h6,10H,3-5,7-9H2,1-2H3/t10-/m0/s1
InChIKeyJTFHRAOIUFYBJY-JTQLQIEISA-N
MW450.38 g/mol
LogP3.21
Rot. Bonds4

About 1-[(2S)-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methyl-4-oxobutyl]-3-methyl-2H-pyrrol-5-one

1-[(2S)-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methyl-4-oxobutyl]-3-methyl-2H-pyrrol-5-one (PubChem CID 143301920) has the molecular formula C19H20F6N4O2 and a molecular weight of 450.38 g/mol. Its IUPAC name is 1-[(2S)-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methyl-4-oxobutyl]-3-methyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[(2S)-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methyl-4-oxobutyl]-3-methyl-2H-pyrrol-5-one
PubChem CID143301920
Molecular FormulaC19H20F6N4O2
Molecular Weight450.38 g/mol
Exact Mass450.15
IUPAC Name1-[(2S)-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methyl-4-oxobutyl]-3-methyl-2H-pyrrol-5-one
SMILESCC1=CC(=O)N(C[C@@H](C)CC(=O)N2CCc3c(nc(C(F)(F)F)nc3C(F)(F)F)C2)C1
InChIInChI=1S/C19H20F6N4O2/c1-10(7-29-8-11(2)6-15(29)31)5-14(30)28-4-3-12-13(9-28)26-17(19(23,24)25)27-16(12)18(20,21)22/h6,10H,3-5,7-9H2,1-2H3/t10-/m0/s1
InChIKeyJTFHRAOIUFYBJY-JTQLQIEISA-N
XLogP3.21
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.38
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methyl-4-oxobutyl]-3-methyl-2H-pyrrol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methyl-4-oxobutyl]-3-methyl-2H-pyrrol-5-one?
The IUPAC name of 1-[(2S)-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methyl-4-oxobutyl]-3-methyl-2H-pyrrol-5-one (CID 143301920) is 1-[(2S)-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methyl-4-oxobutyl]-3-methyl-2H-pyrrol-5-one.
What is the SMILES notation for 1-[(2S)-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methyl-4-oxobutyl]-3-methyl-2H-pyrrol-5-one?
The canonical SMILES for 1-[(2S)-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methyl-4-oxobutyl]-3-methyl-2H-pyrrol-5-one is CC1=CC(=O)N(C[C@@H](C)CC(=O)N2CCc3c(nc(C(F)(F)F)nc3C(F)(F)F)C2)C1.
What is the InChIKey of 1-[(2S)-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methyl-4-oxobutyl]-3-methyl-2H-pyrrol-5-one?
The InChIKey is JTFHRAOIUFYBJY-JTQLQIEISA-N. The full InChI is InChI=1S/C19H20F6N4O2/c1-10(7-29-8-11(2)6-15(29)31)5-14(30)28-4-3-12-13(9-28)26-17(19(23,24)25)27-16(12)18(20,21)22/h6,10H,3-5,7-9H2,1-2H3/t10-/m0/s1.
What are the key properties of 1-[(2S)-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methyl-4-oxobutyl]-3-methyl-2H-pyrrol-5-one?
1-[(2S)-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methyl-4-oxobutyl]-3-methyl-2H-pyrrol-5-one has a molecular weight of 450.38 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methyl-4-oxobutyl]-3-methyl-2H-pyrrol-5-one is sourced from PubChem (CID 143301920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).