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

C27H16F2N6O3 — CID 155679211

IUPAC1-(4-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESO=C(Nc1ccc(Oc2ncnc3[nH]ccc23)c(F)c1)c1cn(-c2ccc(F)cc2)c2ncccc2c1=O
InChIInChI=1S/C27H16F2N6O3/c28-15-3-6-17(7-4-15)35-13-20(23(36)18-2-1-10-31-25(18)35)26(37)34-16-5-8-22(21(29)12-16)38-27-19-9-11-30-24(19)32-14-33-27/h1-14H,(H,34,37)(H,30,32,33)
InChIKeyQJEUBFLJELUVJJ-UHFFFAOYSA-N
MW510.46 g/mol
LogP4.98
Rot. Bonds5

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

1-(4-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 155679211) has the molecular formula C27H16F2N6O3 and a molecular weight of 510.46 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID155679211
Molecular FormulaC27H16F2N6O3
Molecular Weight510.46 g/mol
Exact Mass510.13
IUPAC Name1-(4-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESO=C(Nc1ccc(Oc2ncnc3[nH]ccc23)c(F)c1)c1cn(-c2ccc(F)cc2)c2ncccc2c1=O
InChIInChI=1S/C27H16F2N6O3/c28-15-3-6-17(7-4-15)35-13-20(23(36)18-2-1-10-31-25(18)35)26(37)34-16-5-8-22(21(29)12-16)38-27-19-9-11-30-24(19)32-14-33-27/h1-14H,(H,34,37)(H,30,32,33)
InChIKeyQJEUBFLJELUVJJ-UHFFFAOYSA-N
XLogP4.98
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.46
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (CID 155679211) is 1-(4-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is O=C(Nc1ccc(Oc2ncnc3[nH]ccc23)c(F)c1)c1cn(-c2ccc(F)cc2)c2ncccc2c1=O.
What is the InChIKey of 1-(4-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is QJEUBFLJELUVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F2N6O3/c28-15-3-6-17(7-4-15)35-13-20(23(36)18-2-1-10-31-25(18)35)26(37)34-16-5-8-22(21(29)12-16)38-27-19-9-11-30-24(19)32-14-33-27/h1-14H,(H,34,37)(H,30,32,33).
What are the key properties of 1-(4-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
1-(4-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 510.46 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 155679211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).