[(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(cyclopropylsulfinylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C21H23FN6O3S — CID 170005009

IUPAC[(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(cyclopropylsulfinylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESCc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccc(F)c2)ccc1NS(=O)C1CC1
InChIInChI=1S/C21H23FN6O3S/c1-12-17(26-32(30)16-7-8-16)9-10-18(23-12)19-20(28(3)27-25-19)24-21(29)31-13(2)14-5-4-6-15(22)11-14/h4-6,9-11,13,16,26H,7-8H2,1-3H3,(H,24,29)/t13-,32?/m1/s1
InChIKeyRPPLOLCGVNIHKU-AOODYEMOSA-N
MW458.52 g/mol
LogP3.87
Rot. Bonds7

About [(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(cyclopropylsulfinylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

[(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(cyclopropylsulfinylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 170005009) has the molecular formula C21H23FN6O3S and a molecular weight of 458.52 g/mol. Its IUPAC name is [(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(cyclopropylsulfinylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(cyclopropylsulfinylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID170005009
Molecular FormulaC21H23FN6O3S
Molecular Weight458.52 g/mol
Exact Mass458.15
IUPAC Name[(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(cyclopropylsulfinylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESCc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccc(F)c2)ccc1NS(=O)C1CC1
InChIInChI=1S/C21H23FN6O3S/c1-12-17(26-32(30)16-7-8-16)9-10-18(23-12)19-20(28(3)27-25-19)24-21(29)31-13(2)14-5-4-6-15(22)11-14/h4-6,9-11,13,16,26H,7-8H2,1-3H3,(H,24,29)/t13-,32?/m1/s1
InChIKeyRPPLOLCGVNIHKU-AOODYEMOSA-N
XLogP3.87
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(cyclopropylsulfinylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(cyclopropylsulfinylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 170005009) is [(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(cyclopropylsulfinylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(cyclopropylsulfinylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(cyclopropylsulfinylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccc(F)c2)ccc1NS(=O)C1CC1.
What is the InChIKey of [(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(cyclopropylsulfinylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is RPPLOLCGVNIHKU-AOODYEMOSA-N. The full InChI is InChI=1S/C21H23FN6O3S/c1-12-17(26-32(30)16-7-8-16)9-10-18(23-12)19-20(28(3)27-25-19)24-21(29)31-13(2)14-5-4-6-15(22)11-14/h4-6,9-11,13,16,26H,7-8H2,1-3H3,(H,24,29)/t13-,32?/m1/s1.
What are the key properties of [(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(cyclopropylsulfinylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(cyclopropylsulfinylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 458.52 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(cyclopropylsulfinylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 170005009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).