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

C28H17ClF2N6O3 — CID 155679233

IUPAC1-(3-chloro-4-fluorophenyl)-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(F)c(Cl)c5)c5ncccc5c4=O)cc3F)ncnc21
InChIInChI=1S/C28H17ClF2N6O3/c1-36-10-8-18-25(36)33-14-34-28(18)40-23-7-4-15(11-22(23)31)35-27(39)19-13-37(16-5-6-21(30)20(29)12-16)26-17(24(19)38)3-2-9-32-26/h2-14H,1H3,(H,35,39)
InChIKeySIYFWTLQODTHFI-UHFFFAOYSA-N
MW558.93 g/mol
LogP5.64
Rot. Bonds5

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

1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 155679233) has the molecular formula C28H17ClF2N6O3 and a molecular weight of 558.93 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID155679233
Molecular FormulaC28H17ClF2N6O3
Molecular Weight558.93 g/mol
Exact Mass558.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-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(F)c(Cl)c5)c5ncccc5c4=O)cc3F)ncnc21
InChIInChI=1S/C28H17ClF2N6O3/c1-36-10-8-18-25(36)33-14-34-28(18)40-23-7-4-15(11-22(23)31)35-27(39)19-13-37(16-5-6-21(30)20(29)12-16)26-17(24(19)38)3-2-9-32-26/h2-14H,1H3,(H,35,39)
InChIKeySIYFWTLQODTHFI-UHFFFAOYSA-N
XLogP5.64
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.93
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (CID 155679233) is 1-(3-chloro-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-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(F)c(Cl)c5)c5ncccc5c4=O)cc3F)ncnc21.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is SIYFWTLQODTHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17ClF2N6O3/c1-36-10-8-18-25(36)33-14-34-28(18)40-23-7-4-15(11-22(23)31)35-27(39)19-13-37(16-5-6-21(30)20(29)12-16)26-17(24(19)38)3-2-9-32-26/h2-14H,1H3,(H,35,39).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
1-(3-chloro-4-fluorophenyl)-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 558.93 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-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 155679233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).