2-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-3-carbonitrile

C23H25FN4S — CID 170040906

IUPAC2-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-3-carbonitrile
SMILESCC(C)(C)Cn1cc(CNSC2CC2)c2cc(F)c(-c3ncccc3C#N)cc21
InChIInChI=1S/C23H25FN4S/c1-23(2,3)14-28-13-16(12-27-29-17-6-7-17)18-9-20(24)19(10-21(18)28)22-15(11-25)5-4-8-26-22/h4-5,8-10,13,17,27H,6-7,12,14H2,1-3H3
InChIKeySEYMTNIHUQGUHP-UHFFFAOYSA-N
MW408.55 g/mol
LogP5.66
Rot. Bonds6

About 2-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-3-carbonitrile

2-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-3-carbonitrile (PubChem CID 170040906) has the molecular formula C23H25FN4S and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-3-carbonitrile
PubChem CID170040906
Molecular FormulaC23H25FN4S
Molecular Weight408.55 g/mol
Exact Mass408.18
IUPAC Name2-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-3-carbonitrile
SMILESCC(C)(C)Cn1cc(CNSC2CC2)c2cc(F)c(-c3ncccc3C#N)cc21
InChIInChI=1S/C23H25FN4S/c1-23(2,3)14-28-13-16(12-27-29-17-6-7-17)18-9-20(24)19(10-21(18)28)22-15(11-25)5-4-8-26-22/h4-5,8-10,13,17,27H,6-7,12,14H2,1-3H3
InChIKeySEYMTNIHUQGUHP-UHFFFAOYSA-N
XLogP5.66
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]-4-(difluoromethyl)pyridine-2-carbonitrile
CID 168956888
N-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(1H-pyrazol-5-yl)indol-3-yl]methanamine
CID 166910947
N-[1-[6-(3-cyano-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfonamide
CID 168956815
N-cyclobutylsulfanyl-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methanamine
CID 168956878
N-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-6-pyridin-4-yl-5-(trifluoromethyl)indol-3-yl]methanamine
CID 166911576
N-[[1-(2,2-dimethylpropyl)-5-fluoro-6-[3-(trifluoromethyl)-2-pyridinyl]indol-3-yl]methyl]cyclopropanesulfinamide
CID 168956591
N-[[6-[2-cyano-4-(trifluoromethyl)-3-pyridinyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]methyl]cyclopropanesulfonamide;N-[[6-[3-(difluoromethyl)-2-pyridinyl]-1-(2,2-dimethylbutyl)indol-3-yl]methyl]cyclopropanesulfonamide
CID 168956874
1-(2,2-dimethylpropyl)-3-[(dimethylsulfamoylamino)methyl]-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indole
CID 168956766
N-[1-[6-(2-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2,2-trifluoroethyl]cyclobutanesulfonamide
CID 169304510
N-[1-[6-(3-cyano-5-fluoro-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfinamide
CID 170041467
N-[1-[6-(3-cyano-5-fluoro-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfonamide
CID 168956638
N-[[6-(3-chloro-5-fluoro-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]methyl]cyclopropanesulfinamide
CID 168957014

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-3-carbonitrile (CID 170040906) is 2-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-3-carbonitrile is CC(C)(C)Cn1cc(CNSC2CC2)c2cc(F)c(-c3ncccc3C#N)cc21.
What is the InChIKey of 2-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-3-carbonitrile?
The InChIKey is SEYMTNIHUQGUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4S/c1-23(2,3)14-28-13-16(12-27-29-17-6-7-17)18-9-20(24)19(10-21(18)28)22-15(11-25)5-4-8-26-22/h4-5,8-10,13,17,27H,6-7,12,14H2,1-3H3.
What are the key properties of 2-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-3-carbonitrile?
2-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-3-carbonitrile has a molecular weight of 408.55 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 170040906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).