methyl N-[2-[6-[(2S)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]sulfamate

C18H20F5N3O4S — CID 168823502

IUPACmethyl N-[2-[6-[(2S)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]sulfamate
SMILESCOS(=O)(=O)NC(C)(C)c1cc([C@@](O)(CN)C(F)(F)F)nc(-c2ccc(F)cc2)c1F
InChIInChI=1S/C18H20F5N3O4S/c1-16(2,26-31(28,29)30-3)12-8-13(17(27,9-24)18(21,22)23)25-15(14(12)20)10-4-6-11(19)7-5-10/h4-8,26-27H,9,24H2,1-3H3/t17-/m0/s1
InChIKeyKYABHICYCRZIMW-KRWDZBQOSA-N
MW469.43 g/mol
LogP2.45
Rot. Bonds7

About methyl N-[2-[6-[(2S)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]sulfamate

methyl N-[2-[6-[(2S)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]sulfamate (PubChem CID 168823502) has the molecular formula C18H20F5N3O4S and a molecular weight of 469.43 g/mol. Its IUPAC name is methyl N-[2-[6-[(2S)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]sulfamate.

Molecular Properties

Compound Namemethyl N-[2-[6-[(2S)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]sulfamate
PubChem CID168823502
Molecular FormulaC18H20F5N3O4S
Molecular Weight469.43 g/mol
Exact Mass469.11
IUPAC Namemethyl N-[2-[6-[(2S)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]sulfamate
SMILESCOS(=O)(=O)NC(C)(C)c1cc([C@@](O)(CN)C(F)(F)F)nc(-c2ccc(F)cc2)c1F
InChIInChI=1S/C18H20F5N3O4S/c1-16(2,26-31(28,29)30-3)12-8-13(17(27,9-24)18(21,22)23)25-15(14(12)20)10-4-6-11(19)7-5-10/h4-8,26-27H,9,24H2,1-3H3/t17-/m0/s1
InChIKeyKYABHICYCRZIMW-KRWDZBQOSA-N
XLogP2.45
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.43
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[6-[(2S)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]sulfamate?
The IUPAC name of methyl N-[2-[6-[(2S)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]sulfamate (CID 168823502) is methyl N-[2-[6-[(2S)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]sulfamate.
What is the SMILES notation for methyl N-[2-[6-[(2S)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]sulfamate?
The canonical SMILES for methyl N-[2-[6-[(2S)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]sulfamate is COS(=O)(=O)NC(C)(C)c1cc([C@@](O)(CN)C(F)(F)F)nc(-c2ccc(F)cc2)c1F.
What is the InChIKey of methyl N-[2-[6-[(2S)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]sulfamate?
The InChIKey is KYABHICYCRZIMW-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20F5N3O4S/c1-16(2,26-31(28,29)30-3)12-8-13(17(27,9-24)18(21,22)23)25-15(14(12)20)10-4-6-11(19)7-5-10/h4-8,26-27H,9,24H2,1-3H3/t17-/m0/s1.
What are the key properties of methyl N-[2-[6-[(2S)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]sulfamate?
methyl N-[2-[6-[(2S)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]sulfamate has a molecular weight of 469.43 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[6-[(2S)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]sulfamate is sourced from PubChem (CID 168823502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).