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

C22H17ClF2N8O3 — CID 162377586

IUPAC[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(6-chloropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)c3ccc(Cl)nc3)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C22H17ClF2N8O3/c1-11(15-7-13(24)9-28-19(15)25)36-22(35)30-20-18(31-32-33(20)2)16-5-4-14(10-26-16)29-21(34)12-3-6-17(23)27-8-12/h3-11H,1-2H3,(H,29,34)(H,30,35)/t11-/m1/s1
InChIKeyVIJPAYUGUIEZAL-LLVKDONJSA-N
MW514.88 g/mol
LogP4.16
Rot. Bonds6

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

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(6-chloropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 162377586) has the molecular formula C22H17ClF2N8O3 and a molecular weight of 514.88 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(6-chloropyridine-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-chloropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID162377586
Molecular FormulaC22H17ClF2N8O3
Molecular Weight514.88 g/mol
Exact Mass514.11
IUPAC Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(6-chloropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)c3ccc(Cl)nc3)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C22H17ClF2N8O3/c1-11(15-7-13(24)9-28-19(15)25)36-22(35)30-20-18(31-32-33(20)2)16-5-4-14(10-26-16)29-21(34)12-3-6-17(23)27-8-12/h3-11H,1-2H3,(H,29,34)(H,30,35)/t11-/m1/s1
InChIKeyVIJPAYUGUIEZAL-LLVKDONJSA-N
XLogP4.16
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.88
LogP ≤ 54.16
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-chloropyridine-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-chloropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 162377586) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(6-chloropyridine-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-chloropyridine-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-chloropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)c3ccc(Cl)nc3)cn2)nnn1C)c1cc(F)cnc1F.
What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(6-chloropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is VIJPAYUGUIEZAL-LLVKDONJSA-N. The full InChI is InChI=1S/C22H17ClF2N8O3/c1-11(15-7-13(24)9-28-19(15)25)36-22(35)30-20-18(31-32-33(20)2)16-5-4-14(10-26-16)29-21(34)12-3-6-17(23)27-8-12/h3-11H,1-2H3,(H,29,34)(H,30,35)/t11-/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(6-chloropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(6-chloropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 514.88 g/mol, XLogP of 4.16, 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-chloropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162377586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).