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

C29H18ClF3N6O3 — CID 164613555

IUPAC1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCn1ccc2c(Oc3ccc(NC(=O)c4cn(-c5ccc(C(F)(F)F)cc5Cl)c5ncccc5c4=O)cc3)ncnc21
InChIInChI=1S/C29H18ClF3N6O3/c1-38-12-10-20-25(38)35-15-36-28(20)42-18-7-5-17(6-8-18)37-27(41)21-14-39(26-19(24(21)40)3-2-11-34-26)23-9-4-16(13-22(23)30)29(31,32)33/h2-15H,1H3,(H,37,41)
InChIKeyDBAQDWREMAAOBF-UHFFFAOYSA-N
MW590.95 g/mol
LogP6.38
Rot. Bonds5

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

1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 164613555) has the molecular formula C29H18ClF3N6O3 and a molecular weight of 590.95 g/mol. Its IUPAC name is 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID164613555
Molecular FormulaC29H18ClF3N6O3
Molecular Weight590.95 g/mol
Exact Mass590.11
IUPAC Name1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCn1ccc2c(Oc3ccc(NC(=O)c4cn(-c5ccc(C(F)(F)F)cc5Cl)c5ncccc5c4=O)cc3)ncnc21
InChIInChI=1S/C29H18ClF3N6O3/c1-38-12-10-20-25(38)35-15-36-28(20)42-18-7-5-17(6-8-18)37-27(41)21-14-39(26-19(24(21)40)3-2-11-34-26)23-9-4-16(13-22(23)30)29(31,32)33/h2-15H,1H3,(H,37,41)
InChIKeyDBAQDWREMAAOBF-UHFFFAOYSA-N
XLogP6.38
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.95
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (CID 164613555) is 1-[2-chloro-4-(trifluoromethyl)phenyl]-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-[2-chloro-4-(trifluoromethyl)phenyl]-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 1-[2-chloro-4-(trifluoromethyl)phenyl]-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(C(F)(F)F)cc5Cl)c5ncccc5c4=O)cc3)ncnc21.
What is the InChIKey of 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is DBAQDWREMAAOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18ClF3N6O3/c1-38-12-10-20-25(38)35-15-36-28(20)42-18-7-5-17(6-8-18)37-27(41)21-14-39(26-19(24(21)40)3-2-11-34-26)23-9-4-16(13-22(23)30)29(31,32)33/h2-15H,1H3,(H,37,41).
What are the key properties of 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 590.95 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 164613555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).