3-[6-fluoro-4-(methylsulfanylamino)indazol-1-yl]-3-[4-(trifluoromethyl)phenyl]pentan-2-ol

C20H21F4N3OS — CID 146243091

IUPAC3-[6-fluoro-4-(methylsulfanylamino)indazol-1-yl]-3-[4-(trifluoromethyl)phenyl]pentan-2-ol
SMILESCCC(c1ccc(C(F)(F)F)cc1)(C(C)O)n1ncc2c(NSC)cc(F)cc21
InChIInChI=1S/C20H21F4N3OS/c1-4-19(12(2)28,13-5-7-14(8-6-13)20(22,23)24)27-18-10-15(21)9-17(26-29-3)16(18)11-25-27/h5-12,26,28H,4H2,1-3H3
InChIKeyNBEFRXYIGIQQRZ-UHFFFAOYSA-N
MW427.47 g/mol
LogP5.42
Rot. Bonds6

About 3-[6-fluoro-4-(methylsulfanylamino)indazol-1-yl]-3-[4-(trifluoromethyl)phenyl]pentan-2-ol

3-[6-fluoro-4-(methylsulfanylamino)indazol-1-yl]-3-[4-(trifluoromethyl)phenyl]pentan-2-ol (PubChem CID 146243091) has the molecular formula C20H21F4N3OS and a molecular weight of 427.47 g/mol. Its IUPAC name is 3-[6-fluoro-4-(methylsulfanylamino)indazol-1-yl]-3-[4-(trifluoromethyl)phenyl]pentan-2-ol.

Molecular Properties

Compound Name3-[6-fluoro-4-(methylsulfanylamino)indazol-1-yl]-3-[4-(trifluoromethyl)phenyl]pentan-2-ol
PubChem CID146243091
Molecular FormulaC20H21F4N3OS
Molecular Weight427.47 g/mol
Exact Mass427.13
IUPAC Name3-[6-fluoro-4-(methylsulfanylamino)indazol-1-yl]-3-[4-(trifluoromethyl)phenyl]pentan-2-ol
SMILESCCC(c1ccc(C(F)(F)F)cc1)(C(C)O)n1ncc2c(NSC)cc(F)cc21
InChIInChI=1S/C20H21F4N3OS/c1-4-19(12(2)28,13-5-7-14(8-6-13)20(22,23)24)27-18-10-15(21)9-17(26-29-3)16(18)11-25-27/h5-12,26,28H,4H2,1-3H3
InChIKeyNBEFRXYIGIQQRZ-UHFFFAOYSA-N
XLogP5.42
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.47
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[6-fluoro-4-(methylsulfanylamino)indazol-1-yl]-3-[4-(trifluoromethyl)phenyl]pentan-2-ol?
The IUPAC name of 3-[6-fluoro-4-(methylsulfanylamino)indazol-1-yl]-3-[4-(trifluoromethyl)phenyl]pentan-2-ol (CID 146243091) is 3-[6-fluoro-4-(methylsulfanylamino)indazol-1-yl]-3-[4-(trifluoromethyl)phenyl]pentan-2-ol.
What is the SMILES notation for 3-[6-fluoro-4-(methylsulfanylamino)indazol-1-yl]-3-[4-(trifluoromethyl)phenyl]pentan-2-ol?
The canonical SMILES for 3-[6-fluoro-4-(methylsulfanylamino)indazol-1-yl]-3-[4-(trifluoromethyl)phenyl]pentan-2-ol is CCC(c1ccc(C(F)(F)F)cc1)(C(C)O)n1ncc2c(NSC)cc(F)cc21.
What is the InChIKey of 3-[6-fluoro-4-(methylsulfanylamino)indazol-1-yl]-3-[4-(trifluoromethyl)phenyl]pentan-2-ol?
The InChIKey is NBEFRXYIGIQQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N3OS/c1-4-19(12(2)28,13-5-7-14(8-6-13)20(22,23)24)27-18-10-15(21)9-17(26-29-3)16(18)11-25-27/h5-12,26,28H,4H2,1-3H3.
What are the key properties of 3-[6-fluoro-4-(methylsulfanylamino)indazol-1-yl]-3-[4-(trifluoromethyl)phenyl]pentan-2-ol?
3-[6-fluoro-4-(methylsulfanylamino)indazol-1-yl]-3-[4-(trifluoromethyl)phenyl]pentan-2-ol has a molecular weight of 427.47 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-fluoro-4-(methylsulfanylamino)indazol-1-yl]-3-[4-(trifluoromethyl)phenyl]pentan-2-ol is sourced from PubChem (CID 146243091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).