N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide

C31H21F4N5O4 — CID 126618297

About N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide

N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide (PubChem CID 126618297) has the molecular formula C31H21F4N5O4 and a molecular weight of 603.53 g/mol. Its IUPAC name is N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide
• PubChem CID: 126618297
• Molecular Formula: C31H21F4N5O4
• Molecular Weight: 603.53 g/mol
• Exact Mass: 603.15
• IUPAC Name: N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c2)c(=O)c2cc(OC(F)(F)F)ccc2n1C
• InChI: InChI=1S/C31H21F4N5O4/c1-16-25(27(41)20-13-19(44-31(33,34)35)9-10-23(20)40(16)2)29(42)39-18-8-11-24(22(32)12-18)43-30-26-21(17-6-4-3-5-7-17)14-36-28(26)37-15-38-30/h3-15H,1-2H3,(H,39,42)(H,36,37,38)
• InChIKey: XGASPTHIGDBSII-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 111.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.53
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide?

The IUPAC name of N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide (CID 126618297) is N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide is Cc1c(C(=O)Nc2ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c2)c(=O)c2cc(OC(F)(F)F)ccc2n1C.

What is the InChIKey of N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide?

The InChIKey is XGASPTHIGDBSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F4N5O4/c1-16-25(27(41)20-13-19(44-31(33,34)35)9-10-23(20)40(16)2)29(42)39-18-8-11-24(22(32)12-18)43-30-26-21(17-6-4-3-5-7-17)14-36-28(26)37-15-38-30/h3-15H,1-2H3,(H,39,42)(H,36,37,38).

What are the key properties of N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide?

N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide has a molecular weight of 603.53 g/mol, XLogP of 6.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide is sourced from PubChem (CID 126618297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).