[4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone

C28H24F3N5O2 — CID 67351882

IUPAC[4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
SMILESCNc1nccc(-c2cccnc2Oc2cc(C(=O)N3CCCc4ccc(C(F)(F)F)cc43)ccc2C)n1
InChIInChI=1S/C28H24F3N5O2/c1-17-7-8-19(26(37)36-14-4-5-18-9-10-20(16-23(18)36)28(29,30)31)15-24(17)38-25-21(6-3-12-33-25)22-11-13-34-27(32-2)35-22/h3,6-13,15-16H,4-5,14H2,1-2H3,(H,32,34,35)
InChIKeyAQHJTUDPLJGJKO-UHFFFAOYSA-N
MW519.53 g/mol
LogP6.29
Rot. Bonds5

About [4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone

[4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone (PubChem CID 67351882) has the molecular formula C28H24F3N5O2 and a molecular weight of 519.53 g/mol. Its IUPAC name is [4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone.

Molecular Properties

Compound Name[4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
PubChem CID67351882
Molecular FormulaC28H24F3N5O2
Molecular Weight519.53 g/mol
Exact Mass519.19
IUPAC Name[4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
SMILESCNc1nccc(-c2cccnc2Oc2cc(C(=O)N3CCCc4ccc(C(F)(F)F)cc43)ccc2C)n1
InChIInChI=1S/C28H24F3N5O2/c1-17-7-8-19(26(37)36-14-4-5-18-9-10-20(16-23(18)36)28(29,30)31)15-24(17)38-25-21(6-3-12-33-25)22-11-13-34-27(32-2)35-22/h3,6-13,15-16H,4-5,14H2,1-2H3,(H,32,34,35)
InChIKeyAQHJTUDPLJGJKO-UHFFFAOYSA-N
XLogP6.29
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.53
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The IUPAC name of [4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone (CID 67351882) is [4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone.
What is the SMILES notation for [4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The canonical SMILES for [4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone is CNc1nccc(-c2cccnc2Oc2cc(C(=O)N3CCCc4ccc(C(F)(F)F)cc43)ccc2C)n1.
What is the InChIKey of [4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The InChIKey is AQHJTUDPLJGJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O2/c1-17-7-8-19(26(37)36-14-4-5-18-9-10-20(16-23(18)36)28(29,30)31)15-24(17)38-25-21(6-3-12-33-25)22-11-13-34-27(32-2)35-22/h3,6-13,15-16H,4-5,14H2,1-2H3,(H,32,34,35).
What are the key properties of [4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
[4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone has a molecular weight of 519.53 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone is sourced from PubChem (CID 67351882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).