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

C22H24ClF2N3OS — CID 168957014

IUPACN-[[6-(3-chloro-5-fluoro-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]methyl]cyclopropanesulfinamide
SMILESCC(C)(C)Cn1cc(CNS(=O)C2CC2)c2cc(F)c(-c3ncc(F)cc3Cl)cc21
InChIInChI=1S/C22H24ClF2N3OS/c1-22(2,3)12-28-11-13(9-27-30(29)15-4-5-15)16-7-19(25)17(8-20(16)28)21-18(23)6-14(24)10-26-21/h6-8,10-11,15,27H,4-5,9,12H2,1-3H3
InChIKeyGKLVEYGHBRMHIH-UHFFFAOYSA-N
MW451.97 g/mol
LogP5.60
Rot. Bonds6

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

N-[[6-(3-chloro-5-fluoro-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]methyl]cyclopropanesulfinamide (PubChem CID 168957014) has the molecular formula C22H24ClF2N3OS and a molecular weight of 451.97 g/mol. Its IUPAC name is N-[[6-(3-chloro-5-fluoro-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]methyl]cyclopropanesulfinamide.

Molecular Properties

Compound NameN-[[6-(3-chloro-5-fluoro-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]methyl]cyclopropanesulfinamide
PubChem CID168957014
Molecular FormulaC22H24ClF2N3OS
Molecular Weight451.97 g/mol
Exact Mass451.13
IUPAC NameN-[[6-(3-chloro-5-fluoro-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]methyl]cyclopropanesulfinamide
SMILESCC(C)(C)Cn1cc(CNS(=O)C2CC2)c2cc(F)c(-c3ncc(F)cc3Cl)cc21
InChIInChI=1S/C22H24ClF2N3OS/c1-22(2,3)12-28-11-13(9-27-30(29)15-4-5-15)16-7-19(25)17(8-20(16)28)21-18(23)6-14(24)10-26-21/h6-8,10-11,15,27H,4-5,9,12H2,1-3H3
InChIKeyGKLVEYGHBRMHIH-UHFFFAOYSA-N
XLogP5.60
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.97
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(3-chloro-5-fluoro-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]methyl]cyclopropanesulfinamide?
The IUPAC name of N-[[6-(3-chloro-5-fluoro-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]methyl]cyclopropanesulfinamide (CID 168957014) is N-[[6-(3-chloro-5-fluoro-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]methyl]cyclopropanesulfinamide.
What is the SMILES notation for N-[[6-(3-chloro-5-fluoro-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]methyl]cyclopropanesulfinamide?
The canonical SMILES for N-[[6-(3-chloro-5-fluoro-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]methyl]cyclopropanesulfinamide is CC(C)(C)Cn1cc(CNS(=O)C2CC2)c2cc(F)c(-c3ncc(F)cc3Cl)cc21.
What is the InChIKey of N-[[6-(3-chloro-5-fluoro-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]methyl]cyclopropanesulfinamide?
The InChIKey is GKLVEYGHBRMHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF2N3OS/c1-22(2,3)12-28-11-13(9-27-30(29)15-4-5-15)16-7-19(25)17(8-20(16)28)21-18(23)6-14(24)10-26-21/h6-8,10-11,15,27H,4-5,9,12H2,1-3H3.
What are the key properties of N-[[6-(3-chloro-5-fluoro-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]methyl]cyclopropanesulfinamide?
N-[[6-(3-chloro-5-fluoro-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]methyl]cyclopropanesulfinamide has a molecular weight of 451.97 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(3-chloro-5-fluoro-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]methyl]cyclopropanesulfinamide is sourced from PubChem (CID 168957014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).