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

C21H20F5N5O2S — CID 168956751

IUPACN-[[6-[6-amino-2-(trifluoromethyl)-3-pyridinyl]-5-fluoro-1-(3-fluorocyclobutyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfonamide
SMILESNc1ccc(-c2nc3c(cc2F)c(CNS(=O)(=O)C2CC2)cn3C2CC(F)C2)c(C(F)(F)F)n1
InChIInChI=1S/C21H20F5N5O2S/c22-11-5-12(6-11)31-9-10(8-28-34(32,33)13-1-2-13)15-7-16(23)18(30-20(15)31)14-3-4-17(27)29-19(14)21(24,25)26/h3-4,7,9,11-13,28H,1-2,5-6,8H2,(H2,27,29)
InChIKeyHCGGSKNBXGOYFV-UHFFFAOYSA-N
MW501.48 g/mol
LogP4.09
Rot. Bonds6

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

N-[[6-[6-amino-2-(trifluoromethyl)-3-pyridinyl]-5-fluoro-1-(3-fluorocyclobutyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfonamide (PubChem CID 168956751) has the molecular formula C21H20F5N5O2S and a molecular weight of 501.48 g/mol. Its IUPAC name is N-[[6-[6-amino-2-(trifluoromethyl)-3-pyridinyl]-5-fluoro-1-(3-fluorocyclobutyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[[6-[6-amino-2-(trifluoromethyl)-3-pyridinyl]-5-fluoro-1-(3-fluorocyclobutyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfonamide
PubChem CID168956751
Molecular FormulaC21H20F5N5O2S
Molecular Weight501.48 g/mol
Exact Mass501.13
IUPAC NameN-[[6-[6-amino-2-(trifluoromethyl)-3-pyridinyl]-5-fluoro-1-(3-fluorocyclobutyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfonamide
SMILESNc1ccc(-c2nc3c(cc2F)c(CNS(=O)(=O)C2CC2)cn3C2CC(F)C2)c(C(F)(F)F)n1
InChIInChI=1S/C21H20F5N5O2S/c22-11-5-12(6-11)31-9-10(8-28-34(32,33)13-1-2-13)15-7-16(23)18(30-20(15)31)14-3-4-17(27)29-19(14)21(24,25)26/h3-4,7,9,11-13,28H,1-2,5-6,8H2,(H2,27,29)
InChIKeyHCGGSKNBXGOYFV-UHFFFAOYSA-N
XLogP4.09
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.48
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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N-[5-[3-[2-(Cyclopropylmethylamino)pyrimidin-4-yl]-7-[(dimethylamino)methyl]-6-methylimidazo[1,2-a]pyridin-2-yl]-2-fluorophenyl]methanesulfonamide
CID 137348299
N-[2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]ethyl]methanesulfonamide
CID 44431997
Cyclohexyl-[4-(1-methanesulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]-amine
CID 44415979
6-(5-chloro-3-cyano-1-cyclobutyl-pyrrolo[2,3-b]pyridin-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 49780040
6-[5-cyano-7-cyclobutyl-2-(difluoromethoxy)pyrrolo[2,3-d]pyrimidin-6-yl]-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 49780245
6-(3-cyano-1-cyclobutyl-5-methyl-pyrrolo[2,3-b]pyridin-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 49780450
2-(3-cyano-1-cyclobutyl-5-methyl-pyrrolo[2,3-b]pyridin-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyrimidine-5-sulfonamide
CID 49780452
4-(3-cyano-1-cyclobutyl-5-methyl-pyrrolo[2,3-b]pyridin-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]benzenesulfonamide
CID 49780668
6-(5-cyano-7-cyclobutyl-2-methoxy-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 49783093
6-(3-cyano-1-cyclobutyl-5-ethyl-pyrrolo[2,3-b]pyridin-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 49784852
6-(6-chloro-3-cyano-1-cyclobutyl-pyrrolo[2,3-b]pyridin-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 49784853

Frequently Asked Questions

What is the IUPAC name of N-[[6-[6-amino-2-(trifluoromethyl)-3-pyridinyl]-5-fluoro-1-(3-fluorocyclobutyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfonamide?
The IUPAC name of N-[[6-[6-amino-2-(trifluoromethyl)-3-pyridinyl]-5-fluoro-1-(3-fluorocyclobutyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfonamide (CID 168956751) is N-[[6-[6-amino-2-(trifluoromethyl)-3-pyridinyl]-5-fluoro-1-(3-fluorocyclobutyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[[6-[6-amino-2-(trifluoromethyl)-3-pyridinyl]-5-fluoro-1-(3-fluorocyclobutyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfonamide?
The canonical SMILES for N-[[6-[6-amino-2-(trifluoromethyl)-3-pyridinyl]-5-fluoro-1-(3-fluorocyclobutyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfonamide is Nc1ccc(-c2nc3c(cc2F)c(CNS(=O)(=O)C2CC2)cn3C2CC(F)C2)c(C(F)(F)F)n1.
What is the InChIKey of N-[[6-[6-amino-2-(trifluoromethyl)-3-pyridinyl]-5-fluoro-1-(3-fluorocyclobutyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfonamide?
The InChIKey is HCGGSKNBXGOYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5N5O2S/c22-11-5-12(6-11)31-9-10(8-28-34(32,33)13-1-2-13)15-7-16(23)18(30-20(15)31)14-3-4-17(27)29-19(14)21(24,25)26/h3-4,7,9,11-13,28H,1-2,5-6,8H2,(H2,27,29).
What are the key properties of N-[[6-[6-amino-2-(trifluoromethyl)-3-pyridinyl]-5-fluoro-1-(3-fluorocyclobutyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfonamide?
N-[[6-[6-amino-2-(trifluoromethyl)-3-pyridinyl]-5-fluoro-1-(3-fluorocyclobutyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfonamide has a molecular weight of 501.48 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[6-amino-2-(trifluoromethyl)-3-pyridinyl]-5-fluoro-1-(3-fluorocyclobutyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfonamide is sourced from PubChem (CID 168956751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).