1,1-difluoro-3-[4-(methylamino)indazol-1-yl]-3-[4-(trifluoromethyl)phenyl]pentan-2-ol;sulfane

C20H22F5N3OS — CID 160946878

IUPAC1,1-difluoro-3-[4-(methylamino)indazol-1-yl]-3-[4-(trifluoromethyl)phenyl]pentan-2-ol;sulfane
SMILESCCC(c1ccc(C(F)(F)F)cc1)(C(O)C(F)F)n1ncc2c(NC)cccc21.S
InChIInChI=1S/C20H20F5N3O.H2S/c1-3-19(17(29)18(21)22,12-7-9-13(10-8-12)20(23,24)25)28-16-6-4-5-15(26-2)14(16)11-27-28;/h4-11,17-18,26,29H,3H2,1-2H3;1H2
InChIKeySVFTZTHXSHVQRS-UHFFFAOYSA-N
MW447.47 g/mol
LogP4.99
Rot. Bonds6

About 1,1-difluoro-3-[4-(methylamino)indazol-1-yl]-3-[4-(trifluoromethyl)phenyl]pentan-2-ol;sulfane

1,1-difluoro-3-[4-(methylamino)indazol-1-yl]-3-[4-(trifluoromethyl)phenyl]pentan-2-ol;sulfane (PubChem CID 160946878) has the molecular formula C20H22F5N3OS and a molecular weight of 447.47 g/mol. Its IUPAC name is 1,1-difluoro-3-[4-(methylamino)indazol-1-yl]-3-[4-(trifluoromethyl)phenyl]pentan-2-ol;sulfane.

Molecular Properties

Compound Name1,1-difluoro-3-[4-(methylamino)indazol-1-yl]-3-[4-(trifluoromethyl)phenyl]pentan-2-ol;sulfane
PubChem CID160946878
Molecular FormulaC20H22F5N3OS
Molecular Weight447.47 g/mol
Exact Mass447.14
IUPAC Name1,1-difluoro-3-[4-(methylamino)indazol-1-yl]-3-[4-(trifluoromethyl)phenyl]pentan-2-ol;sulfane
SMILESCCC(c1ccc(C(F)(F)F)cc1)(C(O)C(F)F)n1ncc2c(NC)cccc21.S
InChIInChI=1S/C20H20F5N3O.H2S/c1-3-19(17(29)18(21)22,12-7-9-13(10-8-12)20(23,24)25)28-16-6-4-5-15(26-2)14(16)11-27-28;/h4-11,17-18,26,29H,3H2,1-2H3;1H2
InChIKeySVFTZTHXSHVQRS-UHFFFAOYSA-N
XLogP4.99
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(methanesulfonamido)indazol-1-yl]-2-[4-(trifluoromethyl)phenyl]butanoic acid
CID 90031080
3-[6-fluoro-4-(methylsulfanylamino)indazol-1-yl]-3-[4-(trifluoromethyl)phenyl]pentan-2-ol
CID 146243091
N-[1-[3-(4-chlorophenyl)-2-hydroxypentan-3-yl]indazol-4-yl]methanesulfonamide
CID 70562766
lithium;4,4-difluoro-2-[4-(methanesulfonamido)indazol-1-yl]-2-[4-(trifluoromethyl)phenyl]butanamide;4,4-difluoro-2-[4-(methanesulfonamido)indazol-1-yl]-2-[4-(trifluoromethyl)phenyl]butanoic acid;methyl 4,4-difluoro-2-[4-(methanesulfonamido)indazol-1-yl]-2-[4-(trifluoromethyl)phenyl]butanoate;hydroxide
CID 161107254
N-[1-[3-(4-chlorophenyl)-1,1,1-trifluoropentan-3-yl]indazol-4-yl]methanesulfonamide
CID 70562836
N-[1-[2-(4-chlorophenyl)-1-hydroxybutan-2-yl]indazol-4-yl]methanesulfonamide
CID 70564480
N-[1-[1-amino-1-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]butan-2-yl]-6-fluoroindazol-4-yl]methanesulfonamide
CID 118200094
2-methyl-2-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]propanenitrile
CID 171597800
[1-(2-methyl-1-methylsulfonylpropan-2-yl)indazol-4-yl]carbamic acid
CID 174235963
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate
CID 90031277
N-[1-[(E)-3-(4-chlorophenyl)-1-isocyanopent-1-en-3-yl]indazol-4-yl]methanesulfonamide
CID 123895178
N-[1-[1-(4-chlorophenyl)-1-[2-(dimethylamino)cyclopropyl]propyl]indazol-4-yl]methanesulfonamide
CID 123528792

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-[4-(methylamino)indazol-1-yl]-3-[4-(trifluoromethyl)phenyl]pentan-2-ol;sulfane?
The IUPAC name of 1,1-difluoro-3-[4-(methylamino)indazol-1-yl]-3-[4-(trifluoromethyl)phenyl]pentan-2-ol;sulfane (CID 160946878) is 1,1-difluoro-3-[4-(methylamino)indazol-1-yl]-3-[4-(trifluoromethyl)phenyl]pentan-2-ol;sulfane.
What is the SMILES notation for 1,1-difluoro-3-[4-(methylamino)indazol-1-yl]-3-[4-(trifluoromethyl)phenyl]pentan-2-ol;sulfane?
The canonical SMILES for 1,1-difluoro-3-[4-(methylamino)indazol-1-yl]-3-[4-(trifluoromethyl)phenyl]pentan-2-ol;sulfane is CCC(c1ccc(C(F)(F)F)cc1)(C(O)C(F)F)n1ncc2c(NC)cccc21.S.
What is the InChIKey of 1,1-difluoro-3-[4-(methylamino)indazol-1-yl]-3-[4-(trifluoromethyl)phenyl]pentan-2-ol;sulfane?
The InChIKey is SVFTZTHXSHVQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F5N3O.H2S/c1-3-19(17(29)18(21)22,12-7-9-13(10-8-12)20(23,24)25)28-16-6-4-5-15(26-2)14(16)11-27-28;/h4-11,17-18,26,29H,3H2,1-2H3;1H2.
What are the key properties of 1,1-difluoro-3-[4-(methylamino)indazol-1-yl]-3-[4-(trifluoromethyl)phenyl]pentan-2-ol;sulfane?
1,1-difluoro-3-[4-(methylamino)indazol-1-yl]-3-[4-(trifluoromethyl)phenyl]pentan-2-ol;sulfane has a molecular weight of 447.47 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-[4-(methylamino)indazol-1-yl]-3-[4-(trifluoromethyl)phenyl]pentan-2-ol;sulfane is sourced from PubChem (CID 160946878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).