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

C23H18F4N8O3 — CID 162377819

IUPAC[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)c3ccc(C(F)(F)F)nc3)cn2)nnn1C)c1cccnc1F
InChIInChI=1S/C23H18F4N8O3/c1-12(15-4-3-9-28-19(15)24)38-22(37)32-20-18(33-34-35(20)2)16-7-6-14(11-29-16)31-21(36)13-5-8-17(30-10-13)23(25,26)27/h3-12H,1-2H3,(H,31,36)(H,32,37)/t12-/m1/s1
InChIKeyOWXGVUJAMKKJAF-GFCCVEGCSA-N
MW530.44 g/mol
LogP4.39
Rot. Bonds6

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

[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate (PubChem CID 162377819) has the molecular formula C23H18F4N8O3 and a molecular weight of 530.44 g/mol. Its IUPAC name is [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate
PubChem CID162377819
Molecular FormulaC23H18F4N8O3
Molecular Weight530.44 g/mol
Exact Mass530.14
IUPAC Name[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)c3ccc(C(F)(F)F)nc3)cn2)nnn1C)c1cccnc1F
InChIInChI=1S/C23H18F4N8O3/c1-12(15-4-3-9-28-19(15)24)38-22(37)32-20-18(33-34-35(20)2)16-7-6-14(11-29-16)31-21(36)13-5-8-17(30-10-13)23(25,26)27/h3-12H,1-2H3,(H,31,36)(H,32,37)/t12-/m1/s1
InChIKeyOWXGVUJAMKKJAF-GFCCVEGCSA-N
XLogP4.39
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.44
LogP ≤ 54.39
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-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate (CID 162377819) is [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)c3ccc(C(F)(F)F)nc3)cn2)nnn1C)c1cccnc1F.
What is the InChIKey of [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate?
The InChIKey is OWXGVUJAMKKJAF-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H18F4N8O3/c1-12(15-4-3-9-28-19(15)24)38-22(37)32-20-18(33-34-35(20)2)16-7-6-14(11-29-16)31-21(36)13-5-8-17(30-10-13)23(25,26)27/h3-12H,1-2H3,(H,31,36)(H,32,37)/t12-/m1/s1.
What are the key properties of [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate?
[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate has a molecular weight of 530.44 g/mol, XLogP of 4.39, 6 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-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate is sourced from PubChem (CID 162377819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).