N-[1-[6-(3-cyano-5-fluoro-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfinamide

C24H26F2N4OS — CID 170041467

IUPACN-[1-[6-(3-cyano-5-fluoro-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfinamide
SMILESCC(NS(=O)C1CC1)c1cn(CC(C)(C)C)c2cc(-c3ncc(F)cc3C#N)c(F)cc12
InChIInChI=1S/C24H26F2N4OS/c1-14(29-32(31)17-5-6-17)20-12-30(13-24(2,3)4)22-9-19(21(26)8-18(20)22)23-15(10-27)7-16(25)11-28-23/h7-9,11-12,14,17,29H,5-6,13H2,1-4H3
InChIKeyXVBUNMFZBJTXQH-UHFFFAOYSA-N
MW456.56 g/mol
LogP5.38
Rot. Bonds6

About N-[1-[6-(3-cyano-5-fluoro-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfinamide

N-[1-[6-(3-cyano-5-fluoro-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfinamide (PubChem CID 170041467) has the molecular formula C24H26F2N4OS and a molecular weight of 456.56 g/mol. Its IUPAC name is N-[1-[6-(3-cyano-5-fluoro-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfinamide.

Molecular Properties

Compound NameN-[1-[6-(3-cyano-5-fluoro-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfinamide
PubChem CID170041467
Molecular FormulaC24H26F2N4OS
Molecular Weight456.56 g/mol
Exact Mass456.18
IUPAC NameN-[1-[6-(3-cyano-5-fluoro-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfinamide
SMILESCC(NS(=O)C1CC1)c1cn(CC(C)(C)C)c2cc(-c3ncc(F)cc3C#N)c(F)cc12
InChIInChI=1S/C24H26F2N4OS/c1-14(29-32(31)17-5-6-17)20-12-30(13-24(2,3)4)22-9-19(21(26)8-18(20)22)23-15(10-27)7-16(25)11-28-23/h7-9,11-12,14,17,29H,5-6,13H2,1-4H3
InChIKeyXVBUNMFZBJTXQH-UHFFFAOYSA-N
XLogP5.38
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.56
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(3-cyano-5-fluoro-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfinamide?
The IUPAC name of N-[1-[6-(3-cyano-5-fluoro-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfinamide (CID 170041467) is N-[1-[6-(3-cyano-5-fluoro-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfinamide.
What is the SMILES notation for N-[1-[6-(3-cyano-5-fluoro-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfinamide?
The canonical SMILES for N-[1-[6-(3-cyano-5-fluoro-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfinamide is CC(NS(=O)C1CC1)c1cn(CC(C)(C)C)c2cc(-c3ncc(F)cc3C#N)c(F)cc12.
What is the InChIKey of N-[1-[6-(3-cyano-5-fluoro-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfinamide?
The InChIKey is XVBUNMFZBJTXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4OS/c1-14(29-32(31)17-5-6-17)20-12-30(13-24(2,3)4)22-9-19(21(26)8-18(20)22)23-15(10-27)7-16(25)11-28-23/h7-9,11-12,14,17,29H,5-6,13H2,1-4H3.
What are the key properties of N-[1-[6-(3-cyano-5-fluoro-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfinamide?
N-[1-[6-(3-cyano-5-fluoro-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfinamide has a molecular weight of 456.56 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-(3-cyano-5-fluoro-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfinamide is sourced from PubChem (CID 170041467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).