[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(cyclopropylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate

C22H24FN5O4S — CID 157386020

IUPAC[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(cyclopropylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILESCc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cccc(F)c2)ccc1NS(=O)(=O)C1CC1
InChIInChI=1S/C22H24FN5O4S/c1-13-18(26-33(30,31)17-7-8-17)9-10-19(24-13)22-20(28(3)27-25-22)12-21(29)32-14(2)15-5-4-6-16(23)11-15/h4-6,9-11,14,17,26H,7-8,12H2,1-3H3/t14-/m1/s1
InChIKeyVLFTXAAGJUTYRC-CQSZACIVSA-N
MW473.53 g/mol
LogP3.08
Rot. Bonds8

About [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(cyclopropylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate

[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(cyclopropylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate (PubChem CID 157386020) has the molecular formula C22H24FN5O4S and a molecular weight of 473.53 g/mol. Its IUPAC name is [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(cyclopropylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

Molecular Properties

Compound Name[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(cyclopropylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate
PubChem CID157386020
Molecular FormulaC22H24FN5O4S
Molecular Weight473.53 g/mol
Exact Mass473.15
IUPAC Name[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(cyclopropylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILESCc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cccc(F)c2)ccc1NS(=O)(=O)C1CC1
InChIInChI=1S/C22H24FN5O4S/c1-13-18(26-33(30,31)17-7-8-17)9-10-19(24-13)22-20(28(3)27-25-22)12-21(29)32-14(2)15-5-4-6-16(23)11-15/h4-6,9-11,14,17,26H,7-8,12H2,1-3H3/t14-/m1/s1
InChIKeyVLFTXAAGJUTYRC-CQSZACIVSA-N
XLogP3.08
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.08
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-(cyclopropylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The IUPAC name of [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(cyclopropylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate (CID 157386020) is [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(cyclopropylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate.
What is the SMILES notation for [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(cyclopropylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The canonical SMILES for [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(cyclopropylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate is Cc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cccc(F)c2)ccc1NS(=O)(=O)C1CC1.
What is the InChIKey of [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(cyclopropylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The InChIKey is VLFTXAAGJUTYRC-CQSZACIVSA-N. The full InChI is InChI=1S/C22H24FN5O4S/c1-13-18(26-33(30,31)17-7-8-17)9-10-19(24-13)22-20(28(3)27-25-22)12-21(29)32-14(2)15-5-4-6-16(23)11-15/h4-6,9-11,14,17,26H,7-8,12H2,1-3H3/t14-/m1/s1.
What are the key properties of [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(cyclopropylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(cyclopropylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate has a molecular weight of 473.53 g/mol, XLogP of 3.08, 8 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-(cyclopropylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate is sourced from PubChem (CID 157386020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).