N-[6-fluoro-1-[(3R)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]methanesulfonamide

C20H21F4N3O3S — CID 155536089

IUPACN-[6-fluoro-1-[(3R)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]methanesulfonamide
SMILESCC[C@@](c1ccc(C(F)(F)F)cc1)(C(C)O)n1ncc2c(NS(C)(=O)=O)cc(F)cc21
InChIInChI=1S/C20H21F4N3O3S/c1-4-19(12(2)28,13-5-7-14(8-6-13)20(22,23)24)27-18-10-15(21)9-17(16(18)11-25-27)26-31(3,29)30/h5-12,26,28H,4H2,1-3H3/t12?,19-/m0/s1
InChIKeyOMWDTIYQEPDYHS-RKLCOFROSA-N
MW459.47 g/mol
LogP4.10
Rot. Bonds6

About N-[6-fluoro-1-[(3R)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]methanesulfonamide

N-[6-fluoro-1-[(3R)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]methanesulfonamide (PubChem CID 155536089) has the molecular formula C20H21F4N3O3S and a molecular weight of 459.47 g/mol. Its IUPAC name is N-[6-fluoro-1-[(3R)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-fluoro-1-[(3R)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]methanesulfonamide
PubChem CID155536089
Molecular FormulaC20H21F4N3O3S
Molecular Weight459.47 g/mol
Exact Mass459.12
IUPAC NameN-[6-fluoro-1-[(3R)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]methanesulfonamide
SMILESCC[C@@](c1ccc(C(F)(F)F)cc1)(C(C)O)n1ncc2c(NS(C)(=O)=O)cc(F)cc21
InChIInChI=1S/C20H21F4N3O3S/c1-4-19(12(2)28,13-5-7-14(8-6-13)20(22,23)24)27-18-10-15(21)9-17(16(18)11-25-27)26-31(3,29)30/h5-12,26,28H,4H2,1-3H3/t12?,19-/m0/s1
InChIKeyOMWDTIYQEPDYHS-RKLCOFROSA-N
XLogP4.10
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-fluoro-1-[(3R)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]methanesulfonamide?
The IUPAC name of N-[6-fluoro-1-[(3R)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]methanesulfonamide (CID 155536089) is N-[6-fluoro-1-[(3R)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]methanesulfonamide.
What is the SMILES notation for N-[6-fluoro-1-[(3R)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]methanesulfonamide?
The canonical SMILES for N-[6-fluoro-1-[(3R)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]methanesulfonamide is CC[C@@](c1ccc(C(F)(F)F)cc1)(C(C)O)n1ncc2c(NS(C)(=O)=O)cc(F)cc21.
What is the InChIKey of N-[6-fluoro-1-[(3R)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]methanesulfonamide?
The InChIKey is OMWDTIYQEPDYHS-RKLCOFROSA-N. The full InChI is InChI=1S/C20H21F4N3O3S/c1-4-19(12(2)28,13-5-7-14(8-6-13)20(22,23)24)27-18-10-15(21)9-17(16(18)11-25-27)26-31(3,29)30/h5-12,26,28H,4H2,1-3H3/t12?,19-/m0/s1.
What are the key properties of N-[6-fluoro-1-[(3R)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]methanesulfonamide?
N-[6-fluoro-1-[(3R)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]methanesulfonamide has a molecular weight of 459.47 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-fluoro-1-[(3R)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]methanesulfonamide is sourced from PubChem (CID 155536089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).