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

C31H24FN5O4 — CID 126617635

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

N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-6-methoxy-1,2-dimethyl-4-oxoquinoline-3-carboxamide (PubChem CID 126617635) has the molecular formula C31H24FN5O4 and a molecular weight of 549.56 g/mol. Its IUPAC name is N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-6-methoxy-1,2-dimethyl-4-oxoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-6-methoxy-1,2-dimethyl-4-oxoquinoline-3-carboxamide
• PubChem CID: 126617635
• Molecular Formula: C31H24FN5O4
• Molecular Weight: 549.56 g/mol
• Exact Mass: 549.18
• IUPAC Name: N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-6-methoxy-1,2-dimethyl-4-oxoquinoline-3-carboxamide
• SMILES: COc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c1)c(C)n2C
• InChI: InChI=1S/C31H24FN5O4/c1-17-26(28(38)21-14-20(40-3)10-11-24(21)37(17)2)30(39)36-19-9-12-25(23(32)13-19)41-31-27-22(18-7-5-4-6-8-18)15-33-29(27)34-16-35-31/h4-16H,1-3H3,(H,36,39)(H,33,34,35)
• InChIKey: OGSLZEINGYXUKS-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 111.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.56
LogP ≤ 5	5.98
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]-6-methoxy-1,2-dimethyl-4-oxoquinoline-3-carboxamide?

The IUPAC name of N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-6-methoxy-1,2-dimethyl-4-oxoquinoline-3-carboxamide (CID 126617635) is N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-6-methoxy-1,2-dimethyl-4-oxoquinoline-3-carboxamide.

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

The canonical SMILES for N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-6-methoxy-1,2-dimethyl-4-oxoquinoline-3-carboxamide is COc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c1)c(C)n2C.

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

The InChIKey is OGSLZEINGYXUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN5O4/c1-17-26(28(38)21-14-20(40-3)10-11-24(21)37(17)2)30(39)36-19-9-12-25(23(32)13-19)41-31-27-22(18-7-5-4-6-8-18)15-33-29(27)34-16-35-31/h4-16H,1-3H3,(H,36,39)(H,33,34,35).

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

N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-6-methoxy-1,2-dimethyl-4-oxoquinoline-3-carboxamide has a molecular weight of 549.56 g/mol, XLogP of 5.98, 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]-6-methoxy-1,2-dimethyl-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 126617635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).