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'}

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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).