4-(2-fluoro-4-(111C)methoxyphenyl)-7-[2-(2-methylpyrimidin-5-yl)ethyl]quinoline-2-carboxamide

C24H21FN4O2 — CID 169490868

IUPAC4-(2-fluoro-4-(111C)methoxyphenyl)-7-[2-(2-methylpyrimidin-5-yl)ethyl]quinoline-2-carboxamide
SMILESCc1ncc(CCc2ccc3c(-c4ccc(O[11CH3])cc4F)cc(C(N)=O)nc3c2)cn1
InChIInChI=1S/C24H21FN4O2/c1-14-27-12-16(13-28-14)4-3-15-5-7-19-20(11-23(24(26)30)29-22(19)9-15)18-8-6-17(31-2)10-21(18)25/h5-13H,3-4H2,1-2H3,(H2,26,30)/i2-1
InChIKeyYFISEEHEDYLAHH-JVVVGQRLSA-N
MW415.46 g/mol
LogP4.03
Rot. Bonds6

About 4-(2-fluoro-4-(111C)methoxyphenyl)-7-[2-(2-methylpyrimidin-5-yl)ethyl]quinoline-2-carboxamide

4-(2-fluoro-4-(111C)methoxyphenyl)-7-[2-(2-methylpyrimidin-5-yl)ethyl]quinoline-2-carboxamide (PubChem CID 169490868) has the molecular formula C24H21FN4O2 and a molecular weight of 415.46 g/mol. Its IUPAC name is 4-(2-fluoro-4-(111C)methoxyphenyl)-7-[2-(2-methylpyrimidin-5-yl)ethyl]quinoline-2-carboxamide.

Molecular Properties

Compound Name4-(2-fluoro-4-(111C)methoxyphenyl)-7-[2-(2-methylpyrimidin-5-yl)ethyl]quinoline-2-carboxamide
PubChem CID169490868
Molecular FormulaC24H21FN4O2
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name4-(2-fluoro-4-(111C)methoxyphenyl)-7-[2-(2-methylpyrimidin-5-yl)ethyl]quinoline-2-carboxamide
SMILESCc1ncc(CCc2ccc3c(-c4ccc(O[11CH3])cc4F)cc(C(N)=O)nc3c2)cn1
InChIInChI=1S/C24H21FN4O2/c1-14-27-12-16(13-28-14)4-3-15-5-7-19-20(11-23(24(26)30)29-22(19)9-15)18-8-6-17(31-2)10-21(18)25/h5-13H,3-4H2,1-2H3,(H2,26,30)/i2-1
InChIKeyYFISEEHEDYLAHH-JVVVGQRLSA-N
XLogP4.03
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-(111C)methoxyphenyl)-7-[2-(2-methylpyrimidin-5-yl)ethyl]quinoline-2-carboxamide?
The IUPAC name of 4-(2-fluoro-4-(111C)methoxyphenyl)-7-[2-(2-methylpyrimidin-5-yl)ethyl]quinoline-2-carboxamide (CID 169490868) is 4-(2-fluoro-4-(111C)methoxyphenyl)-7-[2-(2-methylpyrimidin-5-yl)ethyl]quinoline-2-carboxamide.
What is the SMILES notation for 4-(2-fluoro-4-(111C)methoxyphenyl)-7-[2-(2-methylpyrimidin-5-yl)ethyl]quinoline-2-carboxamide?
The canonical SMILES for 4-(2-fluoro-4-(111C)methoxyphenyl)-7-[2-(2-methylpyrimidin-5-yl)ethyl]quinoline-2-carboxamide is Cc1ncc(CCc2ccc3c(-c4ccc(O[11CH3])cc4F)cc(C(N)=O)nc3c2)cn1.
What is the InChIKey of 4-(2-fluoro-4-(111C)methoxyphenyl)-7-[2-(2-methylpyrimidin-5-yl)ethyl]quinoline-2-carboxamide?
The InChIKey is YFISEEHEDYLAHH-JVVVGQRLSA-N. The full InChI is InChI=1S/C24H21FN4O2/c1-14-27-12-16(13-28-14)4-3-15-5-7-19-20(11-23(24(26)30)29-22(19)9-15)18-8-6-17(31-2)10-21(18)25/h5-13H,3-4H2,1-2H3,(H2,26,30)/i2-1.
What are the key properties of 4-(2-fluoro-4-(111C)methoxyphenyl)-7-[2-(2-methylpyrimidin-5-yl)ethyl]quinoline-2-carboxamide?
4-(2-fluoro-4-(111C)methoxyphenyl)-7-[2-(2-methylpyrimidin-5-yl)ethyl]quinoline-2-carboxamide has a molecular weight of 415.46 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-(111C)methoxyphenyl)-7-[2-(2-methylpyrimidin-5-yl)ethyl]quinoline-2-carboxamide is sourced from PubChem (CID 169490868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).