4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)quinoline-3-carboxamide

C25H28ClFN4O2 — CID 24984716

IUPAC4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)quinoline-3-carboxamide
SMILESCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3F)c2cc1C1CCN(C(C)C)CC1
InChIInChI=1S/C25H28ClFN4O2/c1-14(2)31-9-7-15(8-10-31)16-11-17-21(12-22(16)33-3)29-13-18(25(28)32)24(17)30-20-6-4-5-19(26)23(20)27/h4-6,11-15H,7-10H2,1-3H3,(H2,28,32)(H,29,30)
InChIKeyUUXBOKXVIBOOMU-UHFFFAOYSA-N
MW470.98 g/mol
LogP5.47
Rot. Bonds6

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

4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)quinoline-3-carboxamide (PubChem CID 24984716) has the molecular formula C25H28ClFN4O2 and a molecular weight of 470.98 g/mol. Its IUPAC name is 4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)quinoline-3-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)quinoline-3-carboxamide
PubChem CID24984716
Molecular FormulaC25H28ClFN4O2
Molecular Weight470.98 g/mol
Exact Mass470.19
IUPAC Name4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)quinoline-3-carboxamide
SMILESCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3F)c2cc1C1CCN(C(C)C)CC1
InChIInChI=1S/C25H28ClFN4O2/c1-14(2)31-9-7-15(8-10-31)16-11-17-21(12-22(16)33-3)29-13-18(25(28)32)24(17)30-20-6-4-5-19(26)23(20)27/h4-6,11-15H,7-10H2,1-3H3,(H2,28,32)(H,29,30)
InChIKeyUUXBOKXVIBOOMU-UHFFFAOYSA-N
XLogP5.47
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.98
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)quinoline-3-carboxamide?
The IUPAC name of 4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)quinoline-3-carboxamide (CID 24984716) is 4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)quinoline-3-carboxamide.
What is the SMILES notation for 4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)quinoline-3-carboxamide?
The canonical SMILES for 4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)quinoline-3-carboxamide is COc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3F)c2cc1C1CCN(C(C)C)CC1.
What is the InChIKey of 4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)quinoline-3-carboxamide?
The InChIKey is UUXBOKXVIBOOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4O2/c1-14(2)31-9-7-15(8-10-31)16-11-17-21(12-22(16)33-3)29-13-18(25(28)32)24(17)30-20-6-4-5-19(26)23(20)27/h4-6,11-15H,7-10H2,1-3H3,(H2,28,32)(H,29,30).
What are the key properties of 4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)quinoline-3-carboxamide?
4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)quinoline-3-carboxamide has a molecular weight of 470.98 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)quinoline-3-carboxamide is sourced from PubChem (CID 24984716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).