3-methyl-1-[4-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one

C24H18F3N5O3S — CID 71572349

IUPAC3-methyl-1-[4-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
SMILESCN1Cc2cnc3cccnc3c2N(c2ccc(-c3ccc(S(C)(=O)=O)nc3)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C24H18F3N5O3S/c1-31-13-15-12-29-19-4-3-9-28-21(19)22(15)32(23(31)33)16-6-7-17(18(10-16)24(25,26)27)14-5-8-20(30-11-14)36(2,34)35/h3-12H,13H2,1-2H3
InChIKeyGZJPFXMSQDYWJK-UHFFFAOYSA-N
MW513.50 g/mol
LogP4.82
Rot. Bonds3

About 3-methyl-1-[4-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one

3-methyl-1-[4-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one (PubChem CID 71572349) has the molecular formula C24H18F3N5O3S and a molecular weight of 513.50 g/mol. Its IUPAC name is 3-methyl-1-[4-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one.

Molecular Properties

Compound Name3-methyl-1-[4-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
PubChem CID71572349
Molecular FormulaC24H18F3N5O3S
Molecular Weight513.50 g/mol
Exact Mass513.11
IUPAC Name3-methyl-1-[4-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
SMILESCN1Cc2cnc3cccnc3c2N(c2ccc(-c3ccc(S(C)(=O)=O)nc3)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C24H18F3N5O3S/c1-31-13-15-12-29-19-4-3-9-28-21(19)22(15)32(23(31)33)16-6-7-17(18(10-16)24(25,26)27)14-5-8-20(30-11-14)36(2,34)35/h3-12H,13H2,1-2H3
InChIKeyGZJPFXMSQDYWJK-UHFFFAOYSA-N
XLogP4.82
TPSA96.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.50
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one?
The IUPAC name of 3-methyl-1-[4-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one (CID 71572349) is 3-methyl-1-[4-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one.
What is the SMILES notation for 3-methyl-1-[4-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one?
The canonical SMILES for 3-methyl-1-[4-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one is CN1Cc2cnc3cccnc3c2N(c2ccc(-c3ccc(S(C)(=O)=O)nc3)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of 3-methyl-1-[4-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one?
The InChIKey is GZJPFXMSQDYWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O3S/c1-31-13-15-12-29-19-4-3-9-28-21(19)22(15)32(23(31)33)16-6-7-17(18(10-16)24(25,26)27)14-5-8-20(30-11-14)36(2,34)35/h3-12H,13H2,1-2H3.
What are the key properties of 3-methyl-1-[4-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one?
3-methyl-1-[4-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one has a molecular weight of 513.50 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one is sourced from PubChem (CID 71572349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).