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

C28H18ClFN6O3 — CID 155679188

IUPAC1-(3-chloro-4-fluorophenyl)-N-[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)cc3)ncnc21
InChIInChI=1S/C28H18ClFN6O3/c1-35-12-10-20-25(35)32-15-33-28(20)39-18-7-4-16(5-8-18)34-27(38)21-14-36(17-6-9-23(30)22(29)13-17)26-19(24(21)37)3-2-11-31-26/h2-15H,1H3,(H,34,38)
InChIKeyMBRPXZXKBWKQQF-UHFFFAOYSA-N
MW540.94 g/mol
LogP5.50
Rot. Bonds5

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

1-(3-chloro-4-fluorophenyl)-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 155679188) has the molecular formula C28H18ClFN6O3 and a molecular weight of 540.94 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-[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-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID155679188
Molecular FormulaC28H18ClFN6O3
Molecular Weight540.94 g/mol
Exact Mass540.11
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-[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)cc3)ncnc21
InChIInChI=1S/C28H18ClFN6O3/c1-35-12-10-20-25(35)32-15-33-28(20)39-18-7-4-16(5-8-18)34-27(38)21-14-36(17-6-9-23(30)22(29)13-17)26-19(24(21)37)3-2-11-31-26/h2-15H,1H3,(H,34,38)
InChIKeyMBRPXZXKBWKQQF-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-(3-chloro-4-fluorophenyl)-N-[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-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (CID 155679188) is 1-(3-chloro-4-fluorophenyl)-N-[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-[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-[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)cc3)ncnc21.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is MBRPXZXKBWKQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClFN6O3/c1-35-12-10-20-25(35)32-15-33-28(20)39-18-7-4-16(5-8-18)34-27(38)21-14-36(17-6-9-23(30)22(29)13-17)26-19(24(21)37)3-2-11-31-26/h2-15H,1H3,(H,34,38).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
1-(3-chloro-4-fluorophenyl)-N-[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-(3-chloro-4-fluorophenyl)-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 155679188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).