N-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(1H-pyrazol-5-yl)indol-3-yl]methanamine

C20H25FN4S — CID 166910947

IUPACN-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(1H-pyrazol-5-yl)indol-3-yl]methanamine
SMILESCC(C)(C)Cn1cc(CNSC2CC2)c2cc(F)c(-c3ccn[nH]3)cc21
InChIInChI=1S/C20H25FN4S/c1-20(2,3)12-25-11-13(10-23-26-14-4-5-14)15-8-17(21)16(9-19(15)25)18-6-7-22-24-18/h6-9,11,14,23H,4-5,10,12H2,1-3H3,(H,22,24)
InChIKeyNAWUCDHTMFWOGE-UHFFFAOYSA-N
MW372.51 g/mol
LogP5.12
Rot. Bonds6

About N-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(1H-pyrazol-5-yl)indol-3-yl]methanamine

N-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(1H-pyrazol-5-yl)indol-3-yl]methanamine (PubChem CID 166910947) has the molecular formula C20H25FN4S and a molecular weight of 372.51 g/mol. Its IUPAC name is N-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(1H-pyrazol-5-yl)indol-3-yl]methanamine.

Molecular Properties

Compound NameN-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(1H-pyrazol-5-yl)indol-3-yl]methanamine
PubChem CID166910947
Molecular FormulaC20H25FN4S
Molecular Weight372.51 g/mol
Exact Mass372.18
IUPAC NameN-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(1H-pyrazol-5-yl)indol-3-yl]methanamine
SMILESCC(C)(C)Cn1cc(CNSC2CC2)c2cc(F)c(-c3ccn[nH]3)cc21
InChIInChI=1S/C20H25FN4S/c1-20(2,3)12-25-11-13(10-23-26-14-4-5-14)15-8-17(21)16(9-19(15)25)18-6-7-22-24-18/h6-9,11,14,23H,4-5,10,12H2,1-3H3,(H,22,24)
InChIKeyNAWUCDHTMFWOGE-UHFFFAOYSA-N
XLogP5.12
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(1H-pyrazol-5-yl)indol-3-yl]methanamine with MolForge

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Related Compounds

5-fluoro-3-[3-[4-[4-fluoro-2-(1H-pyrazol-4-yl)phenyl]piperazin-1-yl]propyl]-1H-indole
CID 155552188
6-[1-methyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]-1H-indazole
CID 25093328
2-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]pyridin-4-amine
CID 118959991
N-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanesulfonamide
CID 118959995
N-[(3,5-difluorophenyl)methyl]-N-methyl-3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-5-amine
CID 156734078
N-(3,5-difluorophenyl)-N-methyl-3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-5-amine
CID 156734125
3-[1-(phenylmethyl)indol-6-yl]-1~{H}-pyrazol-5-amine
CID 139030488
4-(1-methyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl)-1H-indazole
CID 54583634
6-(1-methyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl)-1H-indole
CID 54587570
2-(2-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-indol-6-yl)-N,N-dimethylethanamine
CID 136141592
5-fluoro-3-[3-[4-[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]propyl]-1H-indole
CID 155513342
[3-[4-(1H-indol-6-yl)-3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]methanamine
CID 156010569

Frequently Asked Questions

What is the IUPAC name of N-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(1H-pyrazol-5-yl)indol-3-yl]methanamine?
The IUPAC name of N-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(1H-pyrazol-5-yl)indol-3-yl]methanamine (CID 166910947) is N-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(1H-pyrazol-5-yl)indol-3-yl]methanamine.
What is the SMILES notation for N-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(1H-pyrazol-5-yl)indol-3-yl]methanamine?
The canonical SMILES for N-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(1H-pyrazol-5-yl)indol-3-yl]methanamine is CC(C)(C)Cn1cc(CNSC2CC2)c2cc(F)c(-c3ccn[nH]3)cc21.
What is the InChIKey of N-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(1H-pyrazol-5-yl)indol-3-yl]methanamine?
The InChIKey is NAWUCDHTMFWOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4S/c1-20(2,3)12-25-11-13(10-23-26-14-4-5-14)15-8-17(21)16(9-19(15)25)18-6-7-22-24-18/h6-9,11,14,23H,4-5,10,12H2,1-3H3,(H,22,24).
What are the key properties of N-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(1H-pyrazol-5-yl)indol-3-yl]methanamine?
N-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(1H-pyrazol-5-yl)indol-3-yl]methanamine has a molecular weight of 372.51 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(1H-pyrazol-5-yl)indol-3-yl]methanamine is sourced from PubChem (CID 166910947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).