[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1R,2R)-1-cyano-2-(difluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C22H18F4N8O3 — CID 162377527

IUPAC[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1R,2R)-1-cyano-2-(difluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)[C@]3(C#N)C[C@H]3C(F)F)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C22H18F4N8O3/c1-10(13-5-11(23)7-29-18(13)26)37-21(36)31-19-16(32-33-34(19)2)15-4-3-12(8-28-15)30-20(35)22(9-27)6-14(22)17(24)25/h3-5,7-8,10,14,17H,6H2,1-2H3,(H,30,35)(H,31,36)/t10-,14+,22+/m1/s1
InChIKeyKNGIURCUEIUXEN-OBJCXTSSSA-N
MW518.43 g/mol
LogP3.59
Rot. Bonds7

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1R,2R)-1-cyano-2-(difluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1R,2R)-1-cyano-2-(difluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 162377527) has the molecular formula C22H18F4N8O3 and a molecular weight of 518.43 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1R,2R)-1-cyano-2-(difluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1R,2R)-1-cyano-2-(difluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID162377527
Molecular FormulaC22H18F4N8O3
Molecular Weight518.43 g/mol
Exact Mass518.14
IUPAC Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1R,2R)-1-cyano-2-(difluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)[C@]3(C#N)C[C@H]3C(F)F)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C22H18F4N8O3/c1-10(13-5-11(23)7-29-18(13)26)37-21(36)31-19-16(32-33-34(19)2)15-4-3-12(8-28-15)30-20(35)22(9-27)6-14(22)17(24)25/h3-5,7-8,10,14,17H,6H2,1-2H3,(H,30,35)(H,31,36)/t10-,14+,22+/m1/s1
InChIKeyKNGIURCUEIUXEN-OBJCXTSSSA-N
XLogP3.59
TPSA147.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.43
LogP ≤ 53.59
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-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1R,2R)-1-cyano-2-(difluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1R,2R)-1-cyano-2-(difluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 162377527) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1R,2R)-1-cyano-2-(difluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1R,2R)-1-cyano-2-(difluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1R,2R)-1-cyano-2-(difluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)[C@]3(C#N)C[C@H]3C(F)F)cn2)nnn1C)c1cc(F)cnc1F.
What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1R,2R)-1-cyano-2-(difluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is KNGIURCUEIUXEN-OBJCXTSSSA-N. The full InChI is InChI=1S/C22H18F4N8O3/c1-10(13-5-11(23)7-29-18(13)26)37-21(36)31-19-16(32-33-34(19)2)15-4-3-12(8-28-15)30-20(35)22(9-27)6-14(22)17(24)25/h3-5,7-8,10,14,17H,6H2,1-2H3,(H,30,35)(H,31,36)/t10-,14+,22+/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1R,2R)-1-cyano-2-(difluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1R,2R)-1-cyano-2-(difluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 518.43 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1R,2R)-1-cyano-2-(difluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162377527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).