[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C21H19FN8O3 — CID 162377558

IUPAC[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(C#N)CC3)cn2)nnn1C)c1cccnc1F
InChIInChI=1S/C21H19FN8O3/c1-12(14-4-3-9-24-17(14)22)33-20(32)27-18-16(28-29-30(18)2)15-6-5-13(10-25-15)26-19(31)21(11-23)7-8-21/h3-6,9-10,12H,7-8H2,1-2H3,(H,26,31)(H,27,32)/t12-/m1/s1
InChIKeyCPKOWHHCXFZEMW-GFCCVEGCSA-N
MW450.43 g/mol
LogP2.96
Rot. Bonds6

About [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 162377558) has the molecular formula C21H19FN8O3 and a molecular weight of 450.43 g/mol. Its IUPAC name is [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID162377558
Molecular FormulaC21H19FN8O3
Molecular Weight450.43 g/mol
Exact Mass450.16
IUPAC Name[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(C#N)CC3)cn2)nnn1C)c1cccnc1F
InChIInChI=1S/C21H19FN8O3/c1-12(14-4-3-9-24-17(14)22)33-20(32)27-18-16(28-29-30(18)2)15-6-5-13(10-25-15)26-19(31)21(11-23)7-8-21/h3-6,9-10,12H,7-8H2,1-2H3,(H,26,31)(H,27,32)/t12-/m1/s1
InChIKeyCPKOWHHCXFZEMW-GFCCVEGCSA-N
XLogP2.96
TPSA147.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 162377558) is [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(C#N)CC3)cn2)nnn1C)c1cccnc1F.
What is the InChIKey of [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is CPKOWHHCXFZEMW-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19FN8O3/c1-12(14-4-3-9-24-17(14)22)33-20(32)27-18-16(28-29-30(18)2)15-6-5-13(10-25-15)26-19(31)21(11-23)7-8-21/h3-6,9-10,12H,7-8H2,1-2H3,(H,26,31)(H,27,32)/t12-/m1/s1.
What are the key properties of [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 450.43 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162377558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).