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

C22H16F5N9O3 — CID 162377612

IUPAC[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2cnc(NC(=O)c3ccc(C(F)(F)F)nc3)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C22H16F5N9O3/c1-10(13-5-12(23)7-31-18(13)24)39-21(38)33-19-17(34-35-36(19)2)14-8-30-16(9-28-14)32-20(37)11-3-4-15(29-6-11)22(25,26)27/h3-10H,1-2H3,(H,33,38)(H,30,32,37)/t10-/m1/s1
InChIKeyNOVAQYFKASCLKR-SNVBAGLBSA-N
MW549.42 g/mol
LogP3.92
Rot. Bonds6

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

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate (PubChem CID 162377612) has the molecular formula C22H16F5N9O3 and a molecular weight of 549.42 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate
PubChem CID162377612
Molecular FormulaC22H16F5N9O3
Molecular Weight549.42 g/mol
Exact Mass549.13
IUPAC Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2cnc(NC(=O)c3ccc(C(F)(F)F)nc3)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C22H16F5N9O3/c1-10(13-5-12(23)7-31-18(13)24)39-21(38)33-19-17(34-35-36(19)2)14-8-30-16(9-28-14)32-20(37)11-3-4-15(29-6-11)22(25,26)27/h3-10H,1-2H3,(H,33,38)(H,30,32,37)/t10-/m1/s1
InChIKeyNOVAQYFKASCLKR-SNVBAGLBSA-N
XLogP3.92
TPSA149.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.42
LogP ≤ 53.92
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-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate (CID 162377612) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2cnc(NC(=O)c3ccc(C(F)(F)F)nc3)cn2)nnn1C)c1cc(F)cnc1F.
What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate?
The InChIKey is NOVAQYFKASCLKR-SNVBAGLBSA-N. The full InChI is InChI=1S/C22H16F5N9O3/c1-10(13-5-12(23)7-31-18(13)24)39-21(38)33-19-17(34-35-36(19)2)14-8-30-16(9-28-14)32-20(37)11-3-4-15(29-6-11)22(25,26)27/h3-10H,1-2H3,(H,33,38)(H,30,32,37)/t10-/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate?
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate has a molecular weight of 549.42 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate is sourced from PubChem (CID 162377612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).