N-[[5-fluoro-1-(3-fluorocyclobutyl)-6-[5-fluoro-2-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfonamide

C21H18F6N4O2S — CID 168956918

IUPACN-[[5-fluoro-1-(3-fluorocyclobutyl)-6-[5-fluoro-2-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfonamide
SMILESO=S(=O)(NCc1cn(C2CC(F)C2)c2nc(-c3cc(F)cnc3C(F)(F)F)c(F)cc12)C1CC1
InChIInChI=1S/C21H18F6N4O2S/c22-11-3-13(4-11)31-9-10(7-29-34(32,33)14-1-2-14)15-6-17(24)18(30-20(15)31)16-5-12(23)8-28-19(16)21(25,26)27/h5-6,8-9,11,13-14,29H,1-4,7H2
InChIKeyMUTILXZURMXSHO-UHFFFAOYSA-N
MW504.46 g/mol
LogP4.65
Rot. Bonds6

About N-[[5-fluoro-1-(3-fluorocyclobutyl)-6-[5-fluoro-2-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfonamide

N-[[5-fluoro-1-(3-fluorocyclobutyl)-6-[5-fluoro-2-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfonamide (PubChem CID 168956918) has the molecular formula C21H18F6N4O2S and a molecular weight of 504.46 g/mol. Its IUPAC name is N-[[5-fluoro-1-(3-fluorocyclobutyl)-6-[5-fluoro-2-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[[5-fluoro-1-(3-fluorocyclobutyl)-6-[5-fluoro-2-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfonamide
PubChem CID168956918
Molecular FormulaC21H18F6N4O2S
Molecular Weight504.46 g/mol
Exact Mass504.11
IUPAC NameN-[[5-fluoro-1-(3-fluorocyclobutyl)-6-[5-fluoro-2-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfonamide
SMILESO=S(=O)(NCc1cn(C2CC(F)C2)c2nc(-c3cc(F)cnc3C(F)(F)F)c(F)cc12)C1CC1
InChIInChI=1S/C21H18F6N4O2S/c22-11-3-13(4-11)31-9-10(7-29-34(32,33)14-1-2-14)15-6-17(24)18(30-20(15)31)16-5-12(23)8-28-19(16)21(25,26)27/h5-6,8-9,11,13-14,29H,1-4,7H2
InChIKeyMUTILXZURMXSHO-UHFFFAOYSA-N
XLogP4.65
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[5-fluoro-1-(3-fluorocyclobutyl)-6-[5-fluoro-2-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-1-(3-fluorocyclobutyl)-6-[5-fluoro-2-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfonamide?
The IUPAC name of N-[[5-fluoro-1-(3-fluorocyclobutyl)-6-[5-fluoro-2-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfonamide (CID 168956918) is N-[[5-fluoro-1-(3-fluorocyclobutyl)-6-[5-fluoro-2-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[[5-fluoro-1-(3-fluorocyclobutyl)-6-[5-fluoro-2-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfonamide?
The canonical SMILES for N-[[5-fluoro-1-(3-fluorocyclobutyl)-6-[5-fluoro-2-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfonamide is O=S(=O)(NCc1cn(C2CC(F)C2)c2nc(-c3cc(F)cnc3C(F)(F)F)c(F)cc12)C1CC1.
What is the InChIKey of N-[[5-fluoro-1-(3-fluorocyclobutyl)-6-[5-fluoro-2-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfonamide?
The InChIKey is MUTILXZURMXSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N4O2S/c22-11-3-13(4-11)31-9-10(7-29-34(32,33)14-1-2-14)15-6-17(24)18(30-20(15)31)16-5-12(23)8-28-19(16)21(25,26)27/h5-6,8-9,11,13-14,29H,1-4,7H2.
What are the key properties of N-[[5-fluoro-1-(3-fluorocyclobutyl)-6-[5-fluoro-2-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfonamide?
N-[[5-fluoro-1-(3-fluorocyclobutyl)-6-[5-fluoro-2-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfonamide has a molecular weight of 504.46 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-1-(3-fluorocyclobutyl)-6-[5-fluoro-2-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfonamide is sourced from PubChem (CID 168956918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).