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

C23H19F3N8O3 — CID 162377737

IUPAC[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[[6-(difluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)c3ccc(C(F)F)nc3)cn2)nnn1C)c1cccnc1F
InChIInChI=1S/C23H19F3N8O3/c1-12(15-4-3-9-27-20(15)26)37-23(36)31-21-18(32-33-34(21)2)16-8-6-14(11-29-16)30-22(35)13-5-7-17(19(24)25)28-10-13/h3-12,19H,1-2H3,(H,30,35)(H,31,36)/t12-/m1/s1
InChIKeyOILIIGUTDDXYNJ-GFCCVEGCSA-N
MW512.45 g/mol
LogP4.31
Rot. Bonds7

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

[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[[6-(difluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 162377737) has the molecular formula C23H19F3N8O3 and a molecular weight of 512.45 g/mol. Its IUPAC name is [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[[6-(difluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[[6-(difluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID162377737
Molecular FormulaC23H19F3N8O3
Molecular Weight512.45 g/mol
Exact Mass512.15
IUPAC Name[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[[6-(difluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)c3ccc(C(F)F)nc3)cn2)nnn1C)c1cccnc1F
InChIInChI=1S/C23H19F3N8O3/c1-12(15-4-3-9-27-20(15)26)37-23(36)31-21-18(32-33-34(21)2)16-8-6-14(11-29-16)30-22(35)13-5-7-17(19(24)25)28-10-13/h3-12,19H,1-2H3,(H,30,35)(H,31,36)/t12-/m1/s1
InChIKeyOILIIGUTDDXYNJ-GFCCVEGCSA-N
XLogP4.31
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.45
LogP ≤ 54.31
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-fluoro-3-pyridinyl)ethyl] N-[5-[5-[[6-(difluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[[6-(difluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 162377737) is [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[[6-(difluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[[6-(difluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[[6-(difluoromethyl)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)nc3)cn2)nnn1C)c1cccnc1F.
What is the InChIKey of [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[[6-(difluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is OILIIGUTDDXYNJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H19F3N8O3/c1-12(15-4-3-9-27-20(15)26)37-23(36)31-21-18(32-33-34(21)2)16-8-6-14(11-29-16)30-22(35)13-5-7-17(19(24)25)28-10-13/h3-12,19H,1-2H3,(H,30,35)(H,31,36)/t12-/m1/s1.
What are the key properties of [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[[6-(difluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[[6-(difluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 512.45 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[[6-(difluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162377737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).