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

C29H17ClF4N6O3 — CID 164611554

IUPAC1-[2-chloro-4-(trifluoromethyl)phenyl]-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(C(F)(F)F)cc5Cl)c5ncccc5c4=O)cc3F)ncnc21
InChIInChI=1S/C29H17ClF4N6O3/c1-39-10-8-18-25(39)36-14-37-28(18)43-23-7-5-16(12-21(23)31)38-27(42)19-13-40(26-17(24(19)41)3-2-9-35-26)22-6-4-15(11-20(22)30)29(32,33)34/h2-14H,1H3,(H,38,42)
InChIKeyJYMOSVXIJZAIAJ-UHFFFAOYSA-N
MW608.94 g/mol
LogP6.52
Rot. Bonds5

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

1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 164611554) has the molecular formula C29H17ClF4N6O3 and a molecular weight of 608.94 g/mol. Its IUPAC name is 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[3-fluoro-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-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID164611554
Molecular FormulaC29H17ClF4N6O3
Molecular Weight608.94 g/mol
Exact Mass608.10
IUPAC Name1-[2-chloro-4-(trifluoromethyl)phenyl]-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(C(F)(F)F)cc5Cl)c5ncccc5c4=O)cc3F)ncnc21
InChIInChI=1S/C29H17ClF4N6O3/c1-39-10-8-18-25(39)36-14-37-28(18)43-23-7-5-16(12-21(23)31)38-27(42)19-13-40(26-17(24(19)41)3-2-9-35-26)22-6-4-15(11-20(22)30)29(32,33)34/h2-14H,1H3,(H,38,42)
InChIKeyJYMOSVXIJZAIAJ-UHFFFAOYSA-N
XLogP6.52
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.94
LogP ≤ 56.52
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-[3-fluoro-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-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (CID 164611554) is 1-[2-chloro-4-(trifluoromethyl)phenyl]-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-[2-chloro-4-(trifluoromethyl)phenyl]-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-[2-chloro-4-(trifluoromethyl)phenyl]-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(C(F)(F)F)cc5Cl)c5ncccc5c4=O)cc3F)ncnc21.
What is the InChIKey of 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is JYMOSVXIJZAIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17ClF4N6O3/c1-39-10-8-18-25(39)36-14-37-28(18)43-23-7-5-16(12-21(23)31)38-27(42)19-13-40(26-17(24(19)41)3-2-9-35-26)22-6-4-15(11-20(22)30)29(32,33)34/h2-14H,1H3,(H,38,42).
What are the key properties of 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
1-[2-chloro-4-(trifluoromethyl)phenyl]-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 608.94 g/mol, XLogP of 6.52, 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-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 164611554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).