[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(6-chloro-2-fluoropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C22H16ClF3N8O3 — CID 162377629

IUPAC[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(6-chloro-2-fluoropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)c3ccc(Cl)nc3F)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C22H16ClF3N8O3/c1-10(14-7-11(24)8-28-18(14)25)37-22(36)31-20-17(32-33-34(20)2)15-5-3-12(9-27-15)29-21(35)13-4-6-16(23)30-19(13)26/h3-10H,1-2H3,(H,29,35)(H,31,36)/t10-/m1/s1
InChIKeyVCCUVQSNEHKPPS-SNVBAGLBSA-N
MW532.87 g/mol
LogP4.30
Rot. Bonds6

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(6-chloro-2-fluoropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(6-chloro-2-fluoropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 162377629) has the molecular formula C22H16ClF3N8O3 and a molecular weight of 532.87 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(6-chloro-2-fluoropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(6-chloro-2-fluoropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID162377629
Molecular FormulaC22H16ClF3N8O3
Molecular Weight532.87 g/mol
Exact Mass532.10
IUPAC Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(6-chloro-2-fluoropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)c3ccc(Cl)nc3F)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C22H16ClF3N8O3/c1-10(14-7-11(24)8-28-18(14)25)37-22(36)31-20-17(32-33-34(20)2)15-5-3-12(9-27-15)29-21(35)13-4-6-16(23)30-19(13)26/h3-10H,1-2H3,(H,29,35)(H,31,36)/t10-/m1/s1
InChIKeyVCCUVQSNEHKPPS-SNVBAGLBSA-N
XLogP4.30
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.87
LogP ≤ 54.30
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-[(6-chloro-2-fluoropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(6-chloro-2-fluoropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 162377629) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(6-chloro-2-fluoropyridine-3-carbonyl)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-[(6-chloro-2-fluoropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(6-chloro-2-fluoropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)c3ccc(Cl)nc3F)cn2)nnn1C)c1cc(F)cnc1F.
What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(6-chloro-2-fluoropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is VCCUVQSNEHKPPS-SNVBAGLBSA-N. The full InChI is InChI=1S/C22H16ClF3N8O3/c1-10(14-7-11(24)8-28-18(14)25)37-22(36)31-20-17(32-33-34(20)2)15-5-3-12(9-27-15)29-21(35)13-4-6-16(23)30-19(13)26/h3-10H,1-2H3,(H,29,35)(H,31,36)/t10-/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(6-chloro-2-fluoropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(6-chloro-2-fluoropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 532.87 g/mol, XLogP of 4.30, 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-[5-[5-[(6-chloro-2-fluoropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162377629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).