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

C22H22F4N4OS — CID 168956820

IUPACN-[[1-cyclobutyl-5-fluoro-6-[5-methyl-2-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfinamide
SMILESCc1cnc(C(F)(F)F)c(-c2nc3c(cc2F)c(CNS(=O)C2CC2)cn3C2CCC2)c1
InChIInChI=1S/C22H22F4N4OS/c1-12-7-17(20(27-9-12)22(24,25)26)19-18(23)8-16-13(10-28-32(31)15-5-6-15)11-30(21(16)29-19)14-3-2-4-14/h7-9,11,14-15,28H,2-6,10H2,1H3
InChIKeyUEFAUESOROMVJK-UHFFFAOYSA-N
MW466.50 g/mol
LogP5.21
Rot. Bonds6

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

N-[[1-cyclobutyl-5-fluoro-6-[5-methyl-2-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfinamide (PubChem CID 168956820) has the molecular formula C22H22F4N4OS and a molecular weight of 466.50 g/mol. Its IUPAC name is N-[[1-cyclobutyl-5-fluoro-6-[5-methyl-2-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfinamide.

Molecular Properties

Compound NameN-[[1-cyclobutyl-5-fluoro-6-[5-methyl-2-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfinamide
PubChem CID168956820
Molecular FormulaC22H22F4N4OS
Molecular Weight466.50 g/mol
Exact Mass466.15
IUPAC NameN-[[1-cyclobutyl-5-fluoro-6-[5-methyl-2-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfinamide
SMILESCc1cnc(C(F)(F)F)c(-c2nc3c(cc2F)c(CNS(=O)C2CC2)cn3C2CCC2)c1
InChIInChI=1S/C22H22F4N4OS/c1-12-7-17(20(27-9-12)22(24,25)26)19-18(23)8-16-13(10-28-32(31)15-5-6-15)11-30(21(16)29-19)14-3-2-4-14/h7-9,11,14-15,28H,2-6,10H2,1H3
InChIKeyUEFAUESOROMVJK-UHFFFAOYSA-N
XLogP5.21
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[[5-fluoro-1-(3-fluorocyclobutyl)-6-[5-fluoro-2-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfonamide
CID 168956918
N-[[6-(3-chloro-5-fluoro-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]methyl]cyclopropanesulfinamide
CID 168957014
(1-cyclobutyl-5-fluoro-6-methylpyrrolo[2,3-b]pyridin-3-yl)methanamine
CID 168956774
N-[[6-[6-amino-2-(trifluoromethyl)-3-pyridinyl]-5-fluoro-1-(3-fluorocyclobutyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfonamide
CID 168956751
N-[[1-(2,2-dimethylpropyl)-5-fluoro-6-[3-(trifluoromethyl)-2-pyridinyl]indol-3-yl]methyl]cyclopropanesulfinamide
CID 168956591
N-[[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfinamide
CID 168956604
N-[[6-[2-cyano-4-(difluoromethyl)-3-pyridinyl]-1-cyclobutyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfonamide
CID 168957013
N-[[1-(2,2-dimethylpropyl)-5-fluoro-6-[5-fluoro-2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methyl]cyclobutanesulfonamide
CID 168956980
7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1,8-naphthyridin-4-one
CID 155388648
N-[1-[6-(3-cyano-5-fluoro-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfinamide
CID 170041467
1-cyclohexyl-3-methyl-5-nitropyrrolo[2,3-b]pyridine
CID 169173154
N-[[1-cyclohexyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]formamide
CID 122490238

Frequently Asked Questions

What is the IUPAC name of N-[[1-cyclobutyl-5-fluoro-6-[5-methyl-2-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfinamide?
The IUPAC name of N-[[1-cyclobutyl-5-fluoro-6-[5-methyl-2-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfinamide (CID 168956820) is N-[[1-cyclobutyl-5-fluoro-6-[5-methyl-2-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfinamide.
What is the SMILES notation for N-[[1-cyclobutyl-5-fluoro-6-[5-methyl-2-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfinamide?
The canonical SMILES for N-[[1-cyclobutyl-5-fluoro-6-[5-methyl-2-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfinamide is Cc1cnc(C(F)(F)F)c(-c2nc3c(cc2F)c(CNS(=O)C2CC2)cn3C2CCC2)c1.
What is the InChIKey of N-[[1-cyclobutyl-5-fluoro-6-[5-methyl-2-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfinamide?
The InChIKey is UEFAUESOROMVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N4OS/c1-12-7-17(20(27-9-12)22(24,25)26)19-18(23)8-16-13(10-28-32(31)15-5-6-15)11-30(21(16)29-19)14-3-2-4-14/h7-9,11,14-15,28H,2-6,10H2,1H3.
What are the key properties of N-[[1-cyclobutyl-5-fluoro-6-[5-methyl-2-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfinamide?
N-[[1-cyclobutyl-5-fluoro-6-[5-methyl-2-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfinamide has a molecular weight of 466.50 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-cyclobutyl-5-fluoro-6-[5-methyl-2-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfinamide is sourced from PubChem (CID 168956820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).