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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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).