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

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

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 162377665) has the molecular formula C23H16F6N8O3 and a molecular weight of 566.42 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-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-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID	162377665
Molecular Formula	C23H16F6N8O3
Molecular Weight	566.42 g/mol
Exact Mass	566.12
IUPAC Name	[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILES	C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)c3ccc(C(F)(F)F)nc3F)cn2)nnn1C)c1cc(F)cnc1F
InChI	InChI=1S/C23H16F6N8O3/c1-10(14-7-11(24)8-31-18(14)25)40-22(39)34-20-17(35-36-37(20)2)15-5-3-12(9-30-15)32-21(38)13-4-6-16(23(27,28)29)33-19(13)26/h3-10H,1-2H3,(H,32,38)(H,34,39)/t10-/m1/s1
InChIKey	UXONGOWYKPJFAO-SNVBAGLBSA-N
XLogP	4.67
TPSA	136.81 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	6
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.42
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-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-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 162377665) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-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-[[2-fluoro-6-(trifluoromethyl)pyridine-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-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)c3ccc(C(F)(F)F)nc3F)cn2)nnn1C)c1cc(F)cnc1F.

What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The InChIKey is UXONGOWYKPJFAO-SNVBAGLBSA-N. The full InChI is InChI=1S/C23H16F6N8O3/c1-10(14-7-11(24)8-31-18(14)25)40-22(39)34-20-17(35-36-37(20)2)15-5-3-12(9-30-15)32-21(38)13-4-6-16(23(27,28)29)33-19(13)26/h3-10H,1-2H3,(H,32,38)(H,34,39)/t10-/m1/s1.

What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 566.42 g/mol, XLogP of 4.67, 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-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162377665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).