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

C19H18F3N5O4S — CID 159617877

IUPAC[(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILESCn1nnc(-c2ccc(NS(C)(=O)=O)c(F)n2)c1CC(=O)O[C@@H](c1ccccc1)C(F)F
InChIInChI=1S/C19H18F3N5O4S/c1-27-14(10-15(28)31-17(18(20)21)11-6-4-3-5-7-11)16(24-26-27)12-8-9-13(19(22)23-12)25-32(2,29)30/h3-9,17-18,25H,10H2,1-2H3/t17-/m0/s1
InChIKeyZTBLFGQBZHFWHS-KRWDZBQOSA-N
MW469.45 g/mol
LogP2.48
Rot. Bonds8

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

[(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate (PubChem CID 159617877) has the molecular formula C19H18F3N5O4S and a molecular weight of 469.45 g/mol. Its IUPAC name is [(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

Molecular Properties

Compound Name[(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate
PubChem CID159617877
Molecular FormulaC19H18F3N5O4S
Molecular Weight469.45 g/mol
Exact Mass469.10
IUPAC Name[(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILESCn1nnc(-c2ccc(NS(C)(=O)=O)c(F)n2)c1CC(=O)O[C@@H](c1ccccc1)C(F)F
InChIInChI=1S/C19H18F3N5O4S/c1-27-14(10-15(28)31-17(18(20)21)11-6-4-3-5-7-11)16(24-26-27)12-8-9-13(19(22)23-12)25-32(2,29)30/h3-9,17-18,25H,10H2,1-2H3/t17-/m0/s1
InChIKeyZTBLFGQBZHFWHS-KRWDZBQOSA-N
XLogP2.48
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The IUPAC name of [(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate (CID 159617877) is [(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate.
What is the SMILES notation for [(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The canonical SMILES for [(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate is Cn1nnc(-c2ccc(NS(C)(=O)=O)c(F)n2)c1CC(=O)O[C@@H](c1ccccc1)C(F)F.
What is the InChIKey of [(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The InChIKey is ZTBLFGQBZHFWHS-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18F3N5O4S/c1-27-14(10-15(28)31-17(18(20)21)11-6-4-3-5-7-11)16(24-26-27)12-8-9-13(19(22)23-12)25-32(2,29)30/h3-9,17-18,25H,10H2,1-2H3/t17-/m0/s1.
What are the key properties of [(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
[(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate has a molecular weight of 469.45 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate is sourced from PubChem (CID 159617877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).