1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide

C27H15BrF2N6O3 — CID 162651509

IUPAC1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESO=C(Nc1ccc(Oc2ncnc3[nH]ccc23)c(F)c1)c1cc2cccnc2n(-c2ccc(Br)cc2F)c1=O
InChIInChI=1S/C27H15BrF2N6O3/c28-15-3-5-21(19(29)11-15)36-24-14(2-1-8-32-24)10-18(27(36)38)25(37)35-16-4-6-22(20(30)12-16)39-26-17-7-9-31-23(17)33-13-34-26/h1-13H,(H,35,37)(H,31,33,34)
InChIKeyOMBVXWYLEQNXMM-UHFFFAOYSA-N
MW589.36 g/mol
LogP5.74
Rot. Bonds5

About 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide

1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 162651509) has the molecular formula C27H15BrF2N6O3 and a molecular weight of 589.36 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID162651509
Molecular FormulaC27H15BrF2N6O3
Molecular Weight589.36 g/mol
Exact Mass588.04
IUPAC Name1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESO=C(Nc1ccc(Oc2ncnc3[nH]ccc23)c(F)c1)c1cc2cccnc2n(-c2ccc(Br)cc2F)c1=O
InChIInChI=1S/C27H15BrF2N6O3/c28-15-3-5-21(19(29)11-15)36-24-14(2-1-8-32-24)10-18(27(36)38)25(37)35-16-4-6-22(20(30)12-16)39-26-17-7-9-31-23(17)33-13-34-26/h1-13H,(H,35,37)(H,31,33,34)
InChIKeyOMBVXWYLEQNXMM-UHFFFAOYSA-N
XLogP5.74
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.36
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-bromophenyl)-4-oxo-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,8-naphthyridine-3-carboxamide
CID 155679209
1-(3-chloro-4-fluorophenyl)-4-oxo-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,8-naphthyridine-3-carboxamide
CID 155679221
5-amino-1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxopyridine-3-carboxamide
CID 21081774
1-ethyl-N-(3-fluoro-4-methylphenyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 7619936
N-(4-bromophenyl)-1-[(4-chlorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 43996288
6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-N-[4-(trifluoromethoxy)phenyl]naphthalene-1-carboxamide
CID 59813523
N-[4-(6-amino-5-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-6-methyl-1-(4-methylphenyl)-2-oxopyridine-3-carboxamide
CID 167268776
N-(3,4-dimethoxyphenyl)-1-ethyl-2-oxo-1,8-naphthyridine-3-carboxamide
CID 7619926
1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]phenyl]-4-oxopyridazine-3-carboxamide
CID 162516338
N-(4-fluoro-3-nitrophenyl)-1-methyl-2-oxo-1,8-naphthyridine-3-carboxamide
CID 7619564
N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(3,4-dichlorophenyl)-2-oxoquinoline-3-carboxamide
CID 155538576
N-(3-bromophenyl)-1-[(4-chlorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 43996287

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide (CID 162651509) is 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide is O=C(Nc1ccc(Oc2ncnc3[nH]ccc23)c(F)c1)c1cc2cccnc2n(-c2ccc(Br)cc2F)c1=O.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is OMBVXWYLEQNXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15BrF2N6O3/c28-15-3-5-21(19(29)11-15)36-24-14(2-1-8-32-24)10-18(27(36)38)25(37)35-16-4-6-22(20(30)12-16)39-26-17-7-9-31-23(17)33-13-34-26/h1-13H,(H,35,37)(H,31,33,34).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 589.36 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 162651509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).