6-[[5-fluoro-6-(oxan-4-ylmethoxy)-3-pyridinyl]sulfonyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide

C25H25FN4O6S — CID 67514611

IUPAC6-[[5-fluoro-6-(oxan-4-ylmethoxy)-3-pyridinyl]sulfonyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide
SMILESNC(=O)C1C=CC=CC1(Oc1cnc2[nH]ccc2c1)S(=O)(=O)c1cnc(OCC2CCOCC2)c(F)c1
InChIInChI=1S/C25H25FN4O6S/c26-21-12-19(14-30-24(21)35-15-16-5-9-34-10-6-16)37(32,33)25(7-2-1-3-20(25)22(27)31)36-18-11-17-4-8-28-23(17)29-13-18/h1-4,7-8,11-14,16,20H,5-6,9-10,15H2,(H2,27,31)(H,28,29)
InChIKeyXXDIVCZCFPAGCN-UHFFFAOYSA-N
MW528.56 g/mol
LogP2.68
Rot. Bonds8

About 6-[[5-fluoro-6-(oxan-4-ylmethoxy)-3-pyridinyl]sulfonyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide

6-[[5-fluoro-6-(oxan-4-ylmethoxy)-3-pyridinyl]sulfonyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide (PubChem CID 67514611) has the molecular formula C25H25FN4O6S and a molecular weight of 528.56 g/mol. Its IUPAC name is 6-[[5-fluoro-6-(oxan-4-ylmethoxy)-3-pyridinyl]sulfonyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name6-[[5-fluoro-6-(oxan-4-ylmethoxy)-3-pyridinyl]sulfonyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide
PubChem CID67514611
Molecular FormulaC25H25FN4O6S
Molecular Weight528.56 g/mol
Exact Mass528.15
IUPAC Name6-[[5-fluoro-6-(oxan-4-ylmethoxy)-3-pyridinyl]sulfonyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide
SMILESNC(=O)C1C=CC=CC1(Oc1cnc2[nH]ccc2c1)S(=O)(=O)c1cnc(OCC2CCOCC2)c(F)c1
InChIInChI=1S/C25H25FN4O6S/c26-21-12-19(14-30-24(21)35-15-16-5-9-34-10-6-16)37(32,33)25(7-2-1-3-20(25)22(27)31)36-18-11-17-4-8-28-23(17)29-13-18/h1-4,7-8,11-14,16,20H,5-6,9-10,15H2,(H2,27,31)(H,28,29)
InChIKeyXXDIVCZCFPAGCN-UHFFFAOYSA-N
XLogP2.68
TPSA146.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.56
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[[5-fluoro-6-(oxan-4-ylmethoxy)-3-pyridinyl]sulfonyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-fluoro-6-(oxan-4-ylmethoxy)-3-pyridinyl]sulfonyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 6-[[5-fluoro-6-(oxan-4-ylmethoxy)-3-pyridinyl]sulfonyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide (CID 67514611) is 6-[[5-fluoro-6-(oxan-4-ylmethoxy)-3-pyridinyl]sulfonyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 6-[[5-fluoro-6-(oxan-4-ylmethoxy)-3-pyridinyl]sulfonyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 6-[[5-fluoro-6-(oxan-4-ylmethoxy)-3-pyridinyl]sulfonyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide is NC(=O)C1C=CC=CC1(Oc1cnc2[nH]ccc2c1)S(=O)(=O)c1cnc(OCC2CCOCC2)c(F)c1.
What is the InChIKey of 6-[[5-fluoro-6-(oxan-4-ylmethoxy)-3-pyridinyl]sulfonyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is XXDIVCZCFPAGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O6S/c26-21-12-19(14-30-24(21)35-15-16-5-9-34-10-6-16)37(32,33)25(7-2-1-3-20(25)22(27)31)36-18-11-17-4-8-28-23(17)29-13-18/h1-4,7-8,11-14,16,20H,5-6,9-10,15H2,(H2,27,31)(H,28,29).
What are the key properties of 6-[[5-fluoro-6-(oxan-4-ylmethoxy)-3-pyridinyl]sulfonyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide?
6-[[5-fluoro-6-(oxan-4-ylmethoxy)-3-pyridinyl]sulfonyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 528.56 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-fluoro-6-(oxan-4-ylmethoxy)-3-pyridinyl]sulfonyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 67514611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).