3-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]-4-(difluoromethyl)pyridine-2-carbonitrile

C24H25F3N4S — CID 168956888

IUPAC3-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]-4-(difluoromethyl)pyridine-2-carbonitrile
SMILESCC(C)(C)Cn1cc(CNSC2CC2)c2cc(F)c(-c3c(C(F)F)ccnc3C#N)cc21
InChIInChI=1S/C24H25F3N4S/c1-24(2,3)13-31-12-14(11-30-32-15-4-5-15)17-8-19(25)18(9-21(17)31)22-16(23(26)27)6-7-29-20(22)10-28/h6-9,12,15,23,30H,4-5,11,13H2,1-3H3
InChIKeyNGLUDYDCBPDRHS-UHFFFAOYSA-N
MW458.55 g/mol
LogP6.60
Rot. Bonds7

About 3-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]-4-(difluoromethyl)pyridine-2-carbonitrile

3-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]-4-(difluoromethyl)pyridine-2-carbonitrile (PubChem CID 168956888) has the molecular formula C24H25F3N4S and a molecular weight of 458.55 g/mol. Its IUPAC name is 3-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]-4-(difluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]-4-(difluoromethyl)pyridine-2-carbonitrile
PubChem CID168956888
Molecular FormulaC24H25F3N4S
Molecular Weight458.55 g/mol
Exact Mass458.18
IUPAC Name3-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]-4-(difluoromethyl)pyridine-2-carbonitrile
SMILESCC(C)(C)Cn1cc(CNSC2CC2)c2cc(F)c(-c3c(C(F)F)ccnc3C#N)cc21
InChIInChI=1S/C24H25F3N4S/c1-24(2,3)13-31-12-14(11-30-32-15-4-5-15)17-8-19(25)18(9-21(17)31)22-16(23(26)27)6-7-29-20(22)10-28/h6-9,12,15,23,30H,4-5,11,13H2,1-3H3
InChIKeyNGLUDYDCBPDRHS-UHFFFAOYSA-N
XLogP6.60
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(3-cyano-1-cyclobutyl-6-cyclopropyl-indol-2-yl)-N-[2-fluoro-1-(fluoromethyl)ethyl]pyridine-3-sulfonamide
CID 46938198
N-[[5-(1,3-dimethylindol-2-yl)-3-pyridinyl]methyl]ethanesulfonamide
CID 58215744
1-methyl-2-pyridin-3-yl-1H-indole-3-carbonitrile
CID 58215779
Ethanesulfonic acid [5-(3-cyano-1-methyl-1h-indol-2-yl)-pyridin-3-yl]-amide
CID 59534652
6-(3-cyano-1-cyclobutyl-6-cyclopropyl-indol-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 66730741
6-(3-cyano-1-cyclobutyl-5-fluoro-6-methyl-indol-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 66730810
6-(3-cyano-1-cyclobutyl-6-ethyl-5-fluoro-indol-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 66730917
6-[3-cyano-1-cyclobutyl-6-(difluoromethyl)indol-2-yl]-N-isopropyl-pyridine-3-sulfonamide
CID 66731074
6-(3-cyano-1-cyclobutyl-6-cyclopropyl-indol-2-yl)-N-[(1R)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 66731231
6-(3-cyano-1-cyclobutyl-6-cyclopropyl-5-fluoro-indol-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 66731397
6-(3-cyano-1-cyclobutyl-4-fluoro-6-methyl-indol-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 66734273
1-Octyl-3-(piperidin-1-ylmethyl)indole-6-carbonitrile
CID 145974818

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]-4-(difluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 3-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]-4-(difluoromethyl)pyridine-2-carbonitrile (CID 168956888) is 3-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]-4-(difluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 3-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]-4-(difluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 3-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]-4-(difluoromethyl)pyridine-2-carbonitrile is CC(C)(C)Cn1cc(CNSC2CC2)c2cc(F)c(-c3c(C(F)F)ccnc3C#N)cc21.
What is the InChIKey of 3-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]-4-(difluoromethyl)pyridine-2-carbonitrile?
The InChIKey is NGLUDYDCBPDRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4S/c1-24(2,3)13-31-12-14(11-30-32-15-4-5-15)17-8-19(25)18(9-21(17)31)22-16(23(26)27)6-7-29-20(22)10-28/h6-9,12,15,23,30H,4-5,11,13H2,1-3H3.
What are the key properties of 3-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]-4-(difluoromethyl)pyridine-2-carbonitrile?
3-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]-4-(difluoromethyl)pyridine-2-carbonitrile has a molecular weight of 458.55 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]-4-(difluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 168956888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).