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

C28H18ClFN6O3 — CID 155679205

IUPAC1-(4-chlorophenyl)-N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCn1ccc2c(Oc3ccc(NC(=O)c4cn(-c5ccc(Cl)cc5)c5ncccc5c4=O)cc3F)ncnc21
InChIInChI=1S/C28H18ClFN6O3/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)
InChIKeyFJMIJKUEFBLKMA-UHFFFAOYSA-N
MW540.94 g/mol
LogP5.50
Rot. Bonds5

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

1-(4-chlorophenyl)-N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 155679205) has the molecular formula C28H18ClFN6O3 and a molecular weight of 540.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID155679205
Molecular FormulaC28H18ClFN6O3
Molecular Weight540.94 g/mol
Exact Mass540.11
IUPAC Name1-(4-chlorophenyl)-N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCn1ccc2c(Oc3ccc(NC(=O)c4cn(-c5ccc(Cl)cc5)c5ncccc5c4=O)cc3F)ncnc21
InChIInChI=1S/C28H18ClFN6O3/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)
InChIKeyFJMIJKUEFBLKMA-UHFFFAOYSA-N
XLogP5.50
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.94
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (CID 155679205) is 1-(4-chlorophenyl)-N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is Cn1ccc2c(Oc3ccc(NC(=O)c4cn(-c5ccc(Cl)cc5)c5ncccc5c4=O)cc3F)ncnc21.
What is the InChIKey of 1-(4-chlorophenyl)-N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is FJMIJKUEFBLKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClFN6O3/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 1-(4-chlorophenyl)-N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
1-(4-chlorophenyl)-N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 540.94 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 155679205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).