4-(2-fluoro-4-methylanilino)-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)quinoline-3-carboxamide

C26H31FN4O2 — CID 24984714

IUPAC4-(2-fluoro-4-methylanilino)-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)quinoline-3-carboxamide
SMILESCOc1cc2ncc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1C1CCN(C(C)C)CC1
InChIInChI=1S/C26H31FN4O2/c1-15(2)31-9-7-17(8-10-31)18-12-19-23(13-24(18)33-4)29-14-20(26(28)32)25(19)30-22-6-5-16(3)11-21(22)27/h5-6,11-15,17H,7-10H2,1-4H3,(H2,28,32)(H,29,30)
InChIKeyLZEDSEQPOSXOLH-UHFFFAOYSA-N
MW450.56 g/mol
LogP5.12
Rot. Bonds6

About 4-(2-fluoro-4-methylanilino)-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)quinoline-3-carboxamide

4-(2-fluoro-4-methylanilino)-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)quinoline-3-carboxamide (PubChem CID 24984714) has the molecular formula C26H31FN4O2 and a molecular weight of 450.56 g/mol. Its IUPAC name is 4-(2-fluoro-4-methylanilino)-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)quinoline-3-carboxamide.

Molecular Properties

Compound Name4-(2-fluoro-4-methylanilino)-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)quinoline-3-carboxamide
PubChem CID24984714
Molecular FormulaC26H31FN4O2
Molecular Weight450.56 g/mol
Exact Mass450.24
IUPAC Name4-(2-fluoro-4-methylanilino)-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)quinoline-3-carboxamide
SMILESCOc1cc2ncc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1C1CCN(C(C)C)CC1
InChIInChI=1S/C26H31FN4O2/c1-15(2)31-9-7-17(8-10-31)18-12-19-23(13-24(18)33-4)29-14-20(26(28)32)25(19)30-22-6-5-16(3)11-21(22)27/h5-6,11-15,17H,7-10H2,1-4H3,(H2,28,32)(H,29,30)
InChIKeyLZEDSEQPOSXOLH-UHFFFAOYSA-N
XLogP5.12
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-methylanilino)-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)quinoline-3-carboxamide?
The IUPAC name of 4-(2-fluoro-4-methylanilino)-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)quinoline-3-carboxamide (CID 24984714) is 4-(2-fluoro-4-methylanilino)-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)quinoline-3-carboxamide.
What is the SMILES notation for 4-(2-fluoro-4-methylanilino)-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)quinoline-3-carboxamide?
The canonical SMILES for 4-(2-fluoro-4-methylanilino)-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)quinoline-3-carboxamide is COc1cc2ncc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1C1CCN(C(C)C)CC1.
What is the InChIKey of 4-(2-fluoro-4-methylanilino)-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)quinoline-3-carboxamide?
The InChIKey is LZEDSEQPOSXOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O2/c1-15(2)31-9-7-17(8-10-31)18-12-19-23(13-24(18)33-4)29-14-20(26(28)32)25(19)30-22-6-5-16(3)11-21(22)27/h5-6,11-15,17H,7-10H2,1-4H3,(H2,28,32)(H,29,30).
What are the key properties of 4-(2-fluoro-4-methylanilino)-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)quinoline-3-carboxamide?
4-(2-fluoro-4-methylanilino)-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)quinoline-3-carboxamide has a molecular weight of 450.56 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-methylanilino)-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)quinoline-3-carboxamide is sourced from PubChem (CID 24984714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).