1-tert-butyl-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxopyridine-3-carboxamide

C23H21FN4O3 — CID 24901679

IUPAC1-tert-butyl-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxopyridine-3-carboxamide
SMILESCC(C)(C)n1cccc(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)c1=O
InChIInChI=1S/C23H21FN4O3/c1-23(2,3)28-12-4-5-16(22(28)30)21(29)27-14-6-7-19(17(24)13-14)31-18-9-11-26-20-15(18)8-10-25-20/h4-13H,1-3H3,(H,25,26)(H,27,29)
InChIKeyYKKBPVRVBPWWHG-UHFFFAOYSA-N
MW420.44 g/mol
LogP4.66
Rot. Bonds4

About 1-tert-butyl-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxopyridine-3-carboxamide

1-tert-butyl-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxopyridine-3-carboxamide (PubChem CID 24901679) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is 1-tert-butyl-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxopyridine-3-carboxamide
PubChem CID24901679
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Name1-tert-butyl-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxopyridine-3-carboxamide
SMILESCC(C)(C)n1cccc(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)c1=O
InChIInChI=1S/C23H21FN4O3/c1-23(2,3)28-12-4-5-16(22(28)30)21(29)27-14-6-7-19(17(24)13-14)31-18-9-11-26-20-15(18)8-10-25-20/h4-13H,1-3H3,(H,25,26)(H,27,29)
InChIKeyYKKBPVRVBPWWHG-UHFFFAOYSA-N
XLogP4.66
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxopyridine-3-carboxamide (CID 24901679) is 1-tert-butyl-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxopyridine-3-carboxamide is CC(C)(C)n1cccc(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)c1=O.
What is the InChIKey of 1-tert-butyl-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxopyridine-3-carboxamide?
The InChIKey is YKKBPVRVBPWWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3/c1-23(2,3)28-12-4-5-16(22(28)30)21(29)27-14-6-7-19(17(24)13-14)31-18-9-11-26-20-15(18)8-10-25-20/h4-13H,1-3H3,(H,25,26)(H,27,29).
What are the key properties of 1-tert-butyl-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxopyridine-3-carboxamide?
1-tert-butyl-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxopyridine-3-carboxamide has a molecular weight of 420.44 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 24901679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).