4-ethoxy-1-(4-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-oxopyridine-3-carboxamide

C26H19F2N5O4 — CID 90643481

IUPAC4-ethoxy-1-(4-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-oxopyridine-3-carboxamide
SMILESCCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ncnc3[nH]ccc23)c(F)c1
InChIInChI=1S/C26H19F2N5O4/c1-2-36-21-10-12-33(17-6-3-15(27)4-7-17)26(35)22(21)24(34)32-16-5-8-20(19(28)13-16)37-25-18-9-11-29-23(18)30-14-31-25/h3-14H,2H2,1H3,(H,32,34)(H,29,30,31)
InChIKeyHYZYPROWAFJCGI-UHFFFAOYSA-N
MW503.47 g/mol
LogP4.83
Rot. Bonds7

About 4-ethoxy-1-(4-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-oxopyridine-3-carboxamide

4-ethoxy-1-(4-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-oxopyridine-3-carboxamide (PubChem CID 90643481) has the molecular formula C26H19F2N5O4 and a molecular weight of 503.47 g/mol. Its IUPAC name is 4-ethoxy-1-(4-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name4-ethoxy-1-(4-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-oxopyridine-3-carboxamide
PubChem CID90643481
Molecular FormulaC26H19F2N5O4
Molecular Weight503.47 g/mol
Exact Mass503.14
IUPAC Name4-ethoxy-1-(4-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-oxopyridine-3-carboxamide
SMILESCCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ncnc3[nH]ccc23)c(F)c1
InChIInChI=1S/C26H19F2N5O4/c1-2-36-21-10-12-33(17-6-3-15(27)4-7-17)26(35)22(21)24(34)32-16-5-8-20(19(28)13-16)37-25-18-9-11-29-23(18)30-14-31-25/h3-14H,2H2,1H3,(H,32,34)(H,29,30,31)
InChIKeyHYZYPROWAFJCGI-UHFFFAOYSA-N
XLogP4.83
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.47
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1-(4-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 4-ethoxy-1-(4-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-oxopyridine-3-carboxamide (CID 90643481) is 4-ethoxy-1-(4-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 4-ethoxy-1-(4-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 4-ethoxy-1-(4-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-oxopyridine-3-carboxamide is CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ncnc3[nH]ccc23)c(F)c1.
What is the InChIKey of 4-ethoxy-1-(4-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-oxopyridine-3-carboxamide?
The InChIKey is HYZYPROWAFJCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N5O4/c1-2-36-21-10-12-33(17-6-3-15(27)4-7-17)26(35)22(21)24(34)32-16-5-8-20(19(28)13-16)37-25-18-9-11-29-23(18)30-14-31-25/h3-14H,2H2,1H3,(H,32,34)(H,29,30,31).
What are the key properties of 4-ethoxy-1-(4-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-oxopyridine-3-carboxamide?
4-ethoxy-1-(4-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-oxopyridine-3-carboxamide has a molecular weight of 503.47 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1-(4-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 90643481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).