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

C28H16BrF2N5O3 — CID 141481769

IUPAC1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cc2cccnc2n(-c2ccc(Br)cc2F)c1=O
InChIInChI=1S/C28H16BrF2N5O3/c29-16-3-5-22(20(30)13-16)36-26-15(2-1-9-34-26)12-19(28(36)38)27(37)35-17-4-6-24(21(31)14-17)39-23-8-11-33-25-18(23)7-10-32-25/h1-14H,(H,32,33)(H,35,37)
InChIKeyQATFIUUKMRQNFF-UHFFFAOYSA-N
MW588.37 g/mol
LogP6.35
Rot. Bonds5

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

1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 141481769) has the molecular formula C28H16BrF2N5O3 and a molecular weight of 588.37 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID141481769
Molecular FormulaC28H16BrF2N5O3
Molecular Weight588.37 g/mol
Exact Mass587.04
IUPAC Name1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cc2cccnc2n(-c2ccc(Br)cc2F)c1=O
InChIInChI=1S/C28H16BrF2N5O3/c29-16-3-5-22(20(30)13-16)36-26-15(2-1-9-34-26)12-19(28(36)38)27(37)35-17-4-6-24(21(31)14-17)39-23-8-11-33-25-18(23)7-10-32-25/h1-14H,(H,32,33)(H,35,37)
InChIKeyQATFIUUKMRQNFF-UHFFFAOYSA-N
XLogP6.35
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.37
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide (CID 141481769) is 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-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-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide is O=C(Nc1ccc(Oc2ccnc3[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-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is QATFIUUKMRQNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16BrF2N5O3/c29-16-3-5-22(20(30)13-16)36-26-15(2-1-9-34-26)12-19(28(36)38)27(37)35-17-4-6-24(21(31)14-17)39-23-8-11-33-25-18(23)7-10-32-25/h1-14H,(H,32,33)(H,35,37).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 588.37 g/mol, XLogP of 6.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 141481769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).