[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(6-methylpyridine-3-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate

C23H20F2N8O3 — CID 162377864

IUPAC[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(6-methylpyridine-3-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate
SMILESCc1ccc(C(=O)Nc2ccc(-c3nnn(C)c3NC(=O)O[C@H](C)c3cc(F)cnc3F)nc2)cn1
InChIInChI=1S/C23H20F2N8O3/c1-12-4-5-14(9-26-12)22(34)29-16-6-7-18(27-11-16)19-21(33(3)32-31-19)30-23(35)36-13(2)17-8-15(24)10-28-20(17)25/h4-11,13H,1-3H3,(H,29,34)(H,30,35)/t13-/m1/s1
InChIKeyHUMCEKZYAPYNJV-CYBMUJFWSA-N
MW494.46 g/mol
LogP3.82
Rot. Bonds6

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(6-methylpyridine-3-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(6-methylpyridine-3-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate (PubChem CID 162377864) has the molecular formula C23H20F2N8O3 and a molecular weight of 494.46 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(6-methylpyridine-3-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(6-methylpyridine-3-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate
PubChem CID162377864
Molecular FormulaC23H20F2N8O3
Molecular Weight494.46 g/mol
Exact Mass494.16
IUPAC Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(6-methylpyridine-3-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate
SMILESCc1ccc(C(=O)Nc2ccc(-c3nnn(C)c3NC(=O)O[C@H](C)c3cc(F)cnc3F)nc2)cn1
InChIInChI=1S/C23H20F2N8O3/c1-12-4-5-14(9-26-12)22(34)29-16-6-7-18(27-11-16)19-21(33(3)32-31-19)30-23(35)36-13(2)17-8-15(24)10-28-20(17)25/h4-11,13H,1-3H3,(H,29,34)(H,30,35)/t13-/m1/s1
InChIKeyHUMCEKZYAPYNJV-CYBMUJFWSA-N
XLogP3.82
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 53.82
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-[3-methyl-5-[5-[(6-methylpyridine-3-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(6-methylpyridine-3-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate (CID 162377864) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(6-methylpyridine-3-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(6-methylpyridine-3-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(6-methylpyridine-3-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate is Cc1ccc(C(=O)Nc2ccc(-c3nnn(C)c3NC(=O)O[C@H](C)c3cc(F)cnc3F)nc2)cn1.
What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(6-methylpyridine-3-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate?
The InChIKey is HUMCEKZYAPYNJV-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H20F2N8O3/c1-12-4-5-14(9-26-12)22(34)29-16-6-7-18(27-11-16)19-21(33(3)32-31-19)30-23(35)36-13(2)17-8-15(24)10-28-20(17)25/h4-11,13H,1-3H3,(H,29,34)(H,30,35)/t13-/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(6-methylpyridine-3-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate?
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(6-methylpyridine-3-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate has a molecular weight of 494.46 g/mol, XLogP of 3.82, 6 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-[3-methyl-5-[5-[(6-methylpyridine-3-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate is sourced from PubChem (CID 162377864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).