[4-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-3-pyridinyl] trifluoromethanesulfonate

C21H18ClF3N4O5S — CID 21300379

IUPAC[4-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-3-pyridinyl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N(c1cccc(Cl)c1)c1cncc(-c2ccncc2OS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C21H18ClF3N4O5S/c1-20(2,3)33-19(30)29(14-6-4-5-13(22)9-14)18-12-27-10-16(28-18)15-7-8-26-11-17(15)34-35(31,32)21(23,24)25/h4-12H,1-3H3
InChIKeyMZYABSPOWXKCHK-UHFFFAOYSA-N
MW530.91 g/mol
LogP5.49
Rot. Bonds5

About [4-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-3-pyridinyl] trifluoromethanesulfonate

[4-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-3-pyridinyl] trifluoromethanesulfonate (PubChem CID 21300379) has the molecular formula C21H18ClF3N4O5S and a molecular weight of 530.91 g/mol. Its IUPAC name is [4-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-3-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-3-pyridinyl] trifluoromethanesulfonate
PubChem CID21300379
Molecular FormulaC21H18ClF3N4O5S
Molecular Weight530.91 g/mol
Exact Mass530.06
IUPAC Name[4-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-3-pyridinyl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N(c1cccc(Cl)c1)c1cncc(-c2ccncc2OS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C21H18ClF3N4O5S/c1-20(2,3)33-19(30)29(14-6-4-5-13(22)9-14)18-12-27-10-16(28-18)15-7-8-26-11-17(15)34-35(31,32)21(23,24)25/h4-12H,1-3H3
InChIKeyMZYABSPOWXKCHK-UHFFFAOYSA-N
XLogP5.49
TPSA111.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.91
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]pyridine-2-carboxylate
CID 21300365
tert-butyl N-(3-chlorophenyl)-N-[6-(2-iodo-1,3-oxazol-5-yl)pyrazin-2-yl]carbamate
CID 11488891
methyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-6-cyanopyridine-3-carboxylate
CID 71048864
tert-butyl N,N-bis(3-chlorophenyl)carbamate
CID 139244881
tert-butyl N-[6-[2-amino-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl-phenylmethoxycarbonylamino]-3-pyridinyl]pyrazin-2-yl]-N-(3-chlorophenyl)carbamate
CID 11228239
tert-butyl N-(3-methylphenyl)-N-(6-methylpyrazin-2-yl)carbamate
CID 142130299
tert-butyl N-(3-chlorophenyl)-N-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrimidin-5-yl]carbamate
CID 11191202
ethyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-4-yl]pyridine-3-carboxylate
CID 10139077
tert-butyl N-[5-[6-[4-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-3-pyridinyl]-N-(3-pyridin-4-ylpropyl)carbamate
CID 21300385
(4-phenyl-3-pyridinyl) trifluoromethanesulfonate
CID 139986386
[4-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl] N,N-diethylcarbamate
CID 12986294
tert-butyl N-(4-chlorophenyl)-N-[6-(1-methylbenzimidazol-2-yl)pyrazin-2-yl]carbamate
CID 59570673

Frequently Asked Questions

What is the IUPAC name of [4-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-3-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [4-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-3-pyridinyl] trifluoromethanesulfonate (CID 21300379) is [4-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-3-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-3-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-3-pyridinyl] trifluoromethanesulfonate is CC(C)(C)OC(=O)N(c1cccc(Cl)c1)c1cncc(-c2ccncc2OS(=O)(=O)C(F)(F)F)n1.
What is the InChIKey of [4-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-3-pyridinyl] trifluoromethanesulfonate?
The InChIKey is MZYABSPOWXKCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O5S/c1-20(2,3)33-19(30)29(14-6-4-5-13(22)9-14)18-12-27-10-16(28-18)15-7-8-26-11-17(15)34-35(31,32)21(23,24)25/h4-12H,1-3H3.
What are the key properties of [4-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-3-pyridinyl] trifluoromethanesulfonate?
[4-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-3-pyridinyl] trifluoromethanesulfonate has a molecular weight of 530.91 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-3-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 21300379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).