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

C22H16ClF4N9O3 — CID 162377516

IUPAC[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrimidin-2-yl]triazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ncc(NC(=O)c3ccc(C(F)(F)F)nc3)cn2)nnn1C)c1cc(F)cnc1Cl
InChIInChI=1S/C22H16ClF4N9O3/c1-10(14-5-12(24)7-29-17(14)23)39-21(38)33-19-16(34-35-36(19)2)18-30-8-13(9-31-18)32-20(37)11-3-4-15(28-6-11)22(25,26)27/h3-10H,1-2H3,(H,32,37)(H,33,38)/t10-/m1/s1
InChIKeyYVZRBXNPTMWJMX-SNVBAGLBSA-N
MW565.88 g/mol
LogP4.44
Rot. Bonds6

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

[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrimidin-2-yl]triazol-4-yl]carbamate (PubChem CID 162377516) has the molecular formula C22H16ClF4N9O3 and a molecular weight of 565.88 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrimidin-2-yl]triazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrimidin-2-yl]triazol-4-yl]carbamate
PubChem CID162377516
Molecular FormulaC22H16ClF4N9O3
Molecular Weight565.88 g/mol
Exact Mass565.10
IUPAC Name[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrimidin-2-yl]triazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ncc(NC(=O)c3ccc(C(F)(F)F)nc3)cn2)nnn1C)c1cc(F)cnc1Cl
InChIInChI=1S/C22H16ClF4N9O3/c1-10(14-5-12(24)7-29-17(14)23)39-21(38)33-19-16(34-35-36(19)2)18-30-8-13(9-31-18)32-20(37)11-3-4-15(28-6-11)22(25,26)27/h3-10H,1-2H3,(H,32,37)(H,33,38)/t10-/m1/s1
InChIKeyYVZRBXNPTMWJMX-SNVBAGLBSA-N
XLogP4.44
TPSA149.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.88
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrimidin-2-yl]triazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrimidin-2-yl]triazol-4-yl]carbamate (CID 162377516) is [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrimidin-2-yl]triazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrimidin-2-yl]triazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrimidin-2-yl]triazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ncc(NC(=O)c3ccc(C(F)(F)F)nc3)cn2)nnn1C)c1cc(F)cnc1Cl.
What is the InChIKey of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrimidin-2-yl]triazol-4-yl]carbamate?
The InChIKey is YVZRBXNPTMWJMX-SNVBAGLBSA-N. The full InChI is InChI=1S/C22H16ClF4N9O3/c1-10(14-5-12(24)7-29-17(14)23)39-21(38)33-19-16(34-35-36(19)2)18-30-8-13(9-31-18)32-20(37)11-3-4-15(28-6-11)22(25,26)27/h3-10H,1-2H3,(H,32,37)(H,33,38)/t10-/m1/s1.
What are the key properties of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrimidin-2-yl]triazol-4-yl]carbamate?
[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrimidin-2-yl]triazol-4-yl]carbamate has a molecular weight of 565.88 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrimidin-2-yl]triazol-4-yl]carbamate is sourced from PubChem (CID 162377516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).