[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate

C19H20FN5O4S — CID 157296856

IUPAC[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ccc(NS(C)(=O)=O)cn2)nnn1C)c1cccc(F)c1
InChIInChI=1S/C19H20FN5O4S/c1-12(13-5-4-6-14(20)9-13)29-18(26)10-17-19(22-24-25(17)2)16-8-7-15(11-21-16)23-30(3,27)28/h4-9,11-12,23H,10H2,1-3H3/t12-/m1/s1
InChIKeyBBLFUXQKPOVXMW-GFCCVEGCSA-N
MW433.47 g/mol
LogP2.23
Rot. Bonds7

About [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate

[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate (PubChem CID 157296856) has the molecular formula C19H20FN5O4S and a molecular weight of 433.47 g/mol. Its IUPAC name is [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

Molecular Properties

Compound Name[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate
PubChem CID157296856
Molecular FormulaC19H20FN5O4S
Molecular Weight433.47 g/mol
Exact Mass433.12
IUPAC Name[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ccc(NS(C)(=O)=O)cn2)nnn1C)c1cccc(F)c1
InChIInChI=1S/C19H20FN5O4S/c1-12(13-5-4-6-14(20)9-13)29-18(26)10-17-19(22-24-25(17)2)16-8-7-15(11-21-16)23-30(3,27)28/h4-9,11-12,23H,10H2,1-3H3/t12-/m1/s1
InChIKeyBBLFUXQKPOVXMW-GFCCVEGCSA-N
XLogP2.23
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The IUPAC name of [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate (CID 157296856) is [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate.
What is the SMILES notation for [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The canonical SMILES for [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ccc(NS(C)(=O)=O)cn2)nnn1C)c1cccc(F)c1.
What is the InChIKey of [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The InChIKey is BBLFUXQKPOVXMW-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H20FN5O4S/c1-12(13-5-4-6-14(20)9-13)29-18(26)10-17-19(22-24-25(17)2)16-8-7-15(11-21-16)23-30(3,27)28/h4-9,11-12,23H,10H2,1-3H3/t12-/m1/s1.
What are the key properties of [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate has a molecular weight of 433.47 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate is sourced from PubChem (CID 157296856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).