3-bromo-2-[2-(4,4-difluorocyclohexyl)quinolin-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

C24H19BrF2N4O2 — CID 169249609

IUPAC3-bromo-2-[2-(4,4-difluorocyclohexyl)quinolin-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESNC(=O)c1nccc2[nH]c(-c3cc4ccccc4nc3C3CCC(F)(F)CC3)c(Br)c(=O)c12
InChIInChI=1S/C24H19BrF2N4O2/c25-18-20(31-16-7-10-29-21(23(28)33)17(16)22(18)32)14-11-13-3-1-2-4-15(13)30-19(14)12-5-8-24(26,27)9-6-12/h1-4,7,10-12H,5-6,8-9H2,(H2,28,33)(H,31,32)
InChIKeyWTDRZDSXXKEQBO-UHFFFAOYSA-N
MW513.34 g/mol
LogP5.29
Rot. Bonds3

About 3-bromo-2-[2-(4,4-difluorocyclohexyl)quinolin-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

3-bromo-2-[2-(4,4-difluorocyclohexyl)quinolin-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (PubChem CID 169249609) has the molecular formula C24H19BrF2N4O2 and a molecular weight of 513.34 g/mol. Its IUPAC name is 3-bromo-2-[2-(4,4-difluorocyclohexyl)quinolin-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.

Molecular Properties

Compound Name3-bromo-2-[2-(4,4-difluorocyclohexyl)quinolin-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
PubChem CID169249609
Molecular FormulaC24H19BrF2N4O2
Molecular Weight513.34 g/mol
Exact Mass512.07
IUPAC Name3-bromo-2-[2-(4,4-difluorocyclohexyl)quinolin-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESNC(=O)c1nccc2[nH]c(-c3cc4ccccc4nc3C3CCC(F)(F)CC3)c(Br)c(=O)c12
InChIInChI=1S/C24H19BrF2N4O2/c25-18-20(31-16-7-10-29-21(23(28)33)17(16)22(18)32)14-11-13-3-1-2-4-15(13)30-19(14)12-5-8-24(26,27)9-6-12/h1-4,7,10-12H,5-6,8-9H2,(H2,28,33)(H,31,32)
InChIKeyWTDRZDSXXKEQBO-UHFFFAOYSA-N
XLogP5.29
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.34
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[2-(4,4-difluorocyclohexyl)quinolin-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The IUPAC name of 3-bromo-2-[2-(4,4-difluorocyclohexyl)quinolin-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (CID 169249609) is 3-bromo-2-[2-(4,4-difluorocyclohexyl)quinolin-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.
What is the SMILES notation for 3-bromo-2-[2-(4,4-difluorocyclohexyl)quinolin-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The canonical SMILES for 3-bromo-2-[2-(4,4-difluorocyclohexyl)quinolin-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is NC(=O)c1nccc2[nH]c(-c3cc4ccccc4nc3C3CCC(F)(F)CC3)c(Br)c(=O)c12.
What is the InChIKey of 3-bromo-2-[2-(4,4-difluorocyclohexyl)quinolin-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The InChIKey is WTDRZDSXXKEQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrF2N4O2/c25-18-20(31-16-7-10-29-21(23(28)33)17(16)22(18)32)14-11-13-3-1-2-4-15(13)30-19(14)12-5-8-24(26,27)9-6-12/h1-4,7,10-12H,5-6,8-9H2,(H2,28,33)(H,31,32).
What are the key properties of 3-bromo-2-[2-(4,4-difluorocyclohexyl)quinolin-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
3-bromo-2-[2-(4,4-difluorocyclohexyl)quinolin-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide has a molecular weight of 513.34 g/mol, XLogP of 5.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[2-(4,4-difluorocyclohexyl)quinolin-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is sourced from PubChem (CID 169249609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).