N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide

C28H18F2N6O3 — CID 155679225

IUPACN-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCn1ccc2c(Oc3ccc(NC(=O)c4cn(-c5ccc(F)cc5)c5ncccc5c4=O)cc3F)ncnc21
InChIInChI=1S/C28H18F2N6O3/c1-35-12-10-20-25(35)32-15-33-28(20)39-23-9-6-17(13-22(23)30)34-27(38)21-14-36(18-7-4-16(29)5-8-18)26-19(24(21)37)3-2-11-31-26/h2-15H,1H3,(H,34,38)
InChIKeyBPUHDAWHJSREGX-UHFFFAOYSA-N
MW524.49 g/mol
LogP4.99
Rot. Bonds5

About N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide

N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 155679225) has the molecular formula C28H18F2N6O3 and a molecular weight of 524.49 g/mol. Its IUPAC name is N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID155679225
Molecular FormulaC28H18F2N6O3
Molecular Weight524.49 g/mol
Exact Mass524.14
IUPAC NameN-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCn1ccc2c(Oc3ccc(NC(=O)c4cn(-c5ccc(F)cc5)c5ncccc5c4=O)cc3F)ncnc21
InChIInChI=1S/C28H18F2N6O3/c1-35-12-10-20-25(35)32-15-33-28(20)39-23-9-6-17(13-22(23)30)34-27(38)21-14-36(18-7-4-16(29)5-8-18)26-19(24(21)37)3-2-11-31-26/h2-15H,1H3,(H,34,38)
InChIKeyBPUHDAWHJSREGX-UHFFFAOYSA-N
XLogP4.99
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.49
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide (CID 155679225) is N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide is Cn1ccc2c(Oc3ccc(NC(=O)c4cn(-c5ccc(F)cc5)c5ncccc5c4=O)cc3F)ncnc21.
What is the InChIKey of N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is BPUHDAWHJSREGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F2N6O3/c1-35-12-10-20-25(35)32-15-33-28(20)39-23-9-6-17(13-22(23)30)34-27(38)21-14-36(18-7-4-16(29)5-8-18)26-19(24(21)37)3-2-11-31-26/h2-15H,1H3,(H,34,38).
What are the key properties of N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide?
N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 524.49 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 155679225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).