[(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate

C20H21F2N5O5S — CID 159606187

IUPAC[(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILESCOc1nc(-c2nnn(C)c2CC(=O)O[C@@H](c2ccccc2)C(F)F)ccc1NS(C)(=O)=O
InChIInChI=1S/C20H21F2N5O5S/c1-27-15(11-16(28)32-18(19(21)22)12-7-5-4-6-8-12)17(24-26-27)13-9-10-14(20(23-13)31-2)25-33(3,29)30/h4-10,18-19,25H,11H2,1-3H3/t18-/m0/s1
InChIKeyMMCLXQOVHFRTTM-SFHVURJKSA-N
MW481.48 g/mol
LogP2.35
Rot. Bonds9

About [(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate

[(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate (PubChem CID 159606187) has the molecular formula C20H21F2N5O5S and a molecular weight of 481.48 g/mol. Its IUPAC name is [(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

Molecular Properties

Compound Name[(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate
PubChem CID159606187
Molecular FormulaC20H21F2N5O5S
Molecular Weight481.48 g/mol
Exact Mass481.12
IUPAC Name[(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILESCOc1nc(-c2nnn(C)c2CC(=O)O[C@@H](c2ccccc2)C(F)F)ccc1NS(C)(=O)=O
InChIInChI=1S/C20H21F2N5O5S/c1-27-15(11-16(28)32-18(19(21)22)12-7-5-4-6-8-12)17(24-26-27)13-9-10-14(20(23-13)31-2)25-33(3,29)30/h4-10,18-19,25H,11H2,1-3H3/t18-/m0/s1
InChIKeyMMCLXQOVHFRTTM-SFHVURJKSA-N
XLogP2.35
TPSA125.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The IUPAC name of [(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate (CID 159606187) is [(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate.
What is the SMILES notation for [(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The canonical SMILES for [(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate is COc1nc(-c2nnn(C)c2CC(=O)O[C@@H](c2ccccc2)C(F)F)ccc1NS(C)(=O)=O.
What is the InChIKey of [(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The InChIKey is MMCLXQOVHFRTTM-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21F2N5O5S/c1-27-15(11-16(28)32-18(19(21)22)12-7-5-4-6-8-12)17(24-26-27)13-9-10-14(20(23-13)31-2)25-33(3,29)30/h4-10,18-19,25H,11H2,1-3H3/t18-/m0/s1.
What are the key properties of [(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
[(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate has a molecular weight of 481.48 g/mol, XLogP of 2.35, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate is sourced from PubChem (CID 159606187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).