4-(2-fluoro-4-methoxyphenyl)-7-[1-[6-(fluoromethyl)-3-pyridinyl]propan-2-yl]quinoline-2-carboxamide

C26H23F2N3O2 — CID 71565965

IUPAC4-(2-fluoro-4-methoxyphenyl)-7-[1-[6-(fluoromethyl)-3-pyridinyl]propan-2-yl]quinoline-2-carboxamide
SMILESCOc1ccc(-c2cc(C(N)=O)nc3cc(C(C)Cc4ccc(CF)nc4)ccc23)c(F)c1
InChIInChI=1S/C26H23F2N3O2/c1-15(9-16-3-5-18(13-27)30-14-16)17-4-7-21-22(12-25(26(29)32)31-24(21)10-17)20-8-6-19(33-2)11-23(20)28/h3-8,10-12,14-15H,9,13H2,1-2H3,(H2,29,32)
InChIKeyCOUOXVTYSHKWKG-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.36
Rot. Bonds7

About 4-(2-fluoro-4-methoxyphenyl)-7-[1-[6-(fluoromethyl)-3-pyridinyl]propan-2-yl]quinoline-2-carboxamide

4-(2-fluoro-4-methoxyphenyl)-7-[1-[6-(fluoromethyl)-3-pyridinyl]propan-2-yl]quinoline-2-carboxamide (PubChem CID 71565965) has the molecular formula C26H23F2N3O2 and a molecular weight of 447.49 g/mol. Its IUPAC name is 4-(2-fluoro-4-methoxyphenyl)-7-[1-[6-(fluoromethyl)-3-pyridinyl]propan-2-yl]quinoline-2-carboxamide.

Molecular Properties

Compound Name4-(2-fluoro-4-methoxyphenyl)-7-[1-[6-(fluoromethyl)-3-pyridinyl]propan-2-yl]quinoline-2-carboxamide
PubChem CID71565965
Molecular FormulaC26H23F2N3O2
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name4-(2-fluoro-4-methoxyphenyl)-7-[1-[6-(fluoromethyl)-3-pyridinyl]propan-2-yl]quinoline-2-carboxamide
SMILESCOc1ccc(-c2cc(C(N)=O)nc3cc(C(C)Cc4ccc(CF)nc4)ccc23)c(F)c1
InChIInChI=1S/C26H23F2N3O2/c1-15(9-16-3-5-18(13-27)30-14-16)17-4-7-21-22(12-25(26(29)32)31-24(21)10-17)20-8-6-19(33-2)11-23(20)28/h3-8,10-12,14-15H,9,13H2,1-2H3,(H2,29,32)
InChIKeyCOUOXVTYSHKWKG-UHFFFAOYSA-N
XLogP5.36
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-methoxyphenyl)-7-[1-[6-(fluoromethyl)-3-pyridinyl]propan-2-yl]quinoline-2-carboxamide?
The IUPAC name of 4-(2-fluoro-4-methoxyphenyl)-7-[1-[6-(fluoromethyl)-3-pyridinyl]propan-2-yl]quinoline-2-carboxamide (CID 71565965) is 4-(2-fluoro-4-methoxyphenyl)-7-[1-[6-(fluoromethyl)-3-pyridinyl]propan-2-yl]quinoline-2-carboxamide.
What is the SMILES notation for 4-(2-fluoro-4-methoxyphenyl)-7-[1-[6-(fluoromethyl)-3-pyridinyl]propan-2-yl]quinoline-2-carboxamide?
The canonical SMILES for 4-(2-fluoro-4-methoxyphenyl)-7-[1-[6-(fluoromethyl)-3-pyridinyl]propan-2-yl]quinoline-2-carboxamide is COc1ccc(-c2cc(C(N)=O)nc3cc(C(C)Cc4ccc(CF)nc4)ccc23)c(F)c1.
What is the InChIKey of 4-(2-fluoro-4-methoxyphenyl)-7-[1-[6-(fluoromethyl)-3-pyridinyl]propan-2-yl]quinoline-2-carboxamide?
The InChIKey is COUOXVTYSHKWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O2/c1-15(9-16-3-5-18(13-27)30-14-16)17-4-7-21-22(12-25(26(29)32)31-24(21)10-17)20-8-6-19(33-2)11-23(20)28/h3-8,10-12,14-15H,9,13H2,1-2H3,(H2,29,32).
What are the key properties of 4-(2-fluoro-4-methoxyphenyl)-7-[1-[6-(fluoromethyl)-3-pyridinyl]propan-2-yl]quinoline-2-carboxamide?
4-(2-fluoro-4-methoxyphenyl)-7-[1-[6-(fluoromethyl)-3-pyridinyl]propan-2-yl]quinoline-2-carboxamide has a molecular weight of 447.49 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-methoxyphenyl)-7-[1-[6-(fluoromethyl)-3-pyridinyl]propan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 71565965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).