methyl 2-[(4R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate

C19H21F4N3O4S — CID 66782586

IUPACmethyl 2-[(4R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate
SMILESCOC(=O)C(C)n1ncc2c1CCC[C@H]2N(C)S(=O)(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H21F4N3O4S/c1-11(18(27)30-3)26-17-6-4-5-16(15(17)10-24-26)25(2)31(28,29)14-8-12(19(21,22)23)7-13(20)9-14/h7-11,16H,4-6H2,1-3H3/t11?,16-/m1/s1
InChIKeyYRKDNMHHEGVWBZ-WVQRXBFSSA-N
MW463.45 g/mol
LogP3.47
Rot. Bonds5

About methyl 2-[(4R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate

methyl 2-[(4R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate (PubChem CID 66782586) has the molecular formula C19H21F4N3O4S and a molecular weight of 463.45 g/mol. Its IUPAC name is methyl 2-[(4R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(4R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate
PubChem CID66782586
Molecular FormulaC19H21F4N3O4S
Molecular Weight463.45 g/mol
Exact Mass463.12
IUPAC Namemethyl 2-[(4R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate
SMILESCOC(=O)C(C)n1ncc2c1CCC[C@H]2N(C)S(=O)(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H21F4N3O4S/c1-11(18(27)30-3)26-17-6-4-5-16(15(17)10-24-26)25(2)31(28,29)14-8-12(19(21,22)23)7-13(20)9-14/h7-11,16H,4-6H2,1-3H3/t11?,16-/m1/s1
InChIKeyYRKDNMHHEGVWBZ-WVQRXBFSSA-N
XLogP3.47
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate?
The IUPAC name of methyl 2-[(4R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate (CID 66782586) is methyl 2-[(4R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate.
What is the SMILES notation for methyl 2-[(4R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate?
The canonical SMILES for methyl 2-[(4R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate is COC(=O)C(C)n1ncc2c1CCC[C@H]2N(C)S(=O)(=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[(4R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate?
The InChIKey is YRKDNMHHEGVWBZ-WVQRXBFSSA-N. The full InChI is InChI=1S/C19H21F4N3O4S/c1-11(18(27)30-3)26-17-6-4-5-16(15(17)10-24-26)25(2)31(28,29)14-8-12(19(21,22)23)7-13(20)9-14/h7-11,16H,4-6H2,1-3H3/t11?,16-/m1/s1.
What are the key properties of methyl 2-[(4R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate?
methyl 2-[(4R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate has a molecular weight of 463.45 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate is sourced from PubChem (CID 66782586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).