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

C27H15ClF2N6O3 — CID 155679230

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

1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 155679230) has the molecular formula C27H15ClF2N6O3 and a molecular weight of 544.91 g/mol. Its IUPAC name is 1-(3-chloro-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 Name: 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
• PubChem CID: 155679230
• Molecular Formula: C27H15ClF2N6O3
• Molecular Weight: 544.91 g/mol
• Exact Mass: 544.09
• IUPAC Name: 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
• SMILES: O=C(Nc1ccc(Oc2ncnc3[nH]ccc23)c(F)c1)c1cn(-c2ccc(F)c(Cl)c2)c2ncccc2c1=O
• InChI: InChI=1S/C27H15ClF2N6O3/c28-19-11-15(4-5-20(19)29)36-12-18(23(37)16-2-1-8-32-25(16)36)26(38)35-14-3-6-22(21(30)10-14)39-27-17-7-9-31-24(17)33-13-34-27/h1-13H,(H,35,38)(H,31,33,34)
• InChIKey: YSQDIKQRQHAYTQ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.91
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-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-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (CID 155679230) is 1-(3-chloro-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-(3-chloro-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-(3-chloro-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)c(Cl)c2)c2ncccc2c1=O.

What is the InChIKey of 1-(3-chloro-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 YSQDIKQRQHAYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15ClF2N6O3/c28-19-11-15(4-5-20(19)29)36-12-18(23(37)16-2-1-8-32-25(16)36)26(38)35-14-3-6-22(21(30)10-14)39-27-17-7-9-31-24(17)33-13-34-27/h1-13H,(H,35,38)(H,31,33,34).

What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?

1-(3-chloro-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 544.91 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-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 155679230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).