[4-(4-aminophenyl)-3-cyano-6-cyclopropyl-2-pyridinyl] trifluoromethanesulfonate

C16H12F3N3O3S — CID 42605101

IUPAC[4-(4-aminophenyl)-3-cyano-6-cyclopropyl-2-pyridinyl] trifluoromethanesulfonate
SMILESN#Cc1c(-c2ccc(N)cc2)cc(C2CC2)nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H12F3N3O3S/c17-16(18,19)26(23,24)25-15-13(8-20)12(7-14(22-15)10-1-2-10)9-3-5-11(21)6-4-9/h3-7,10H,1-2,21H2
InChIKeyNWWWCYPMXRULPF-UHFFFAOYSA-N
MW383.35 g/mol
LogP3.31
Rot. Bonds4

About [4-(4-aminophenyl)-3-cyano-6-cyclopropyl-2-pyridinyl] trifluoromethanesulfonate

[4-(4-aminophenyl)-3-cyano-6-cyclopropyl-2-pyridinyl] trifluoromethanesulfonate (PubChem CID 42605101) has the molecular formula C16H12F3N3O3S and a molecular weight of 383.35 g/mol. Its IUPAC name is [4-(4-aminophenyl)-3-cyano-6-cyclopropyl-2-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(4-aminophenyl)-3-cyano-6-cyclopropyl-2-pyridinyl] trifluoromethanesulfonate
PubChem CID42605101
Molecular FormulaC16H12F3N3O3S
Molecular Weight383.35 g/mol
Exact Mass383.06
IUPAC Name[4-(4-aminophenyl)-3-cyano-6-cyclopropyl-2-pyridinyl] trifluoromethanesulfonate
SMILESN#Cc1c(-c2ccc(N)cc2)cc(C2CC2)nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H12F3N3O3S/c17-16(18,19)26(23,24)25-15-13(8-20)12(7-14(22-15)10-1-2-10)9-3-5-11(21)6-4-9/h3-7,10H,1-2,21H2
InChIKeyNWWWCYPMXRULPF-UHFFFAOYSA-N
XLogP3.31
TPSA106.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-aminophenyl)-3-cyano-6-cyclopropyl-2-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [4-(4-aminophenyl)-3-cyano-6-cyclopropyl-2-pyridinyl] trifluoromethanesulfonate (CID 42605101) is [4-(4-aminophenyl)-3-cyano-6-cyclopropyl-2-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(4-aminophenyl)-3-cyano-6-cyclopropyl-2-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(4-aminophenyl)-3-cyano-6-cyclopropyl-2-pyridinyl] trifluoromethanesulfonate is N#Cc1c(-c2ccc(N)cc2)cc(C2CC2)nc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4-(4-aminophenyl)-3-cyano-6-cyclopropyl-2-pyridinyl] trifluoromethanesulfonate?
The InChIKey is NWWWCYPMXRULPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O3S/c17-16(18,19)26(23,24)25-15-13(8-20)12(7-14(22-15)10-1-2-10)9-3-5-11(21)6-4-9/h3-7,10H,1-2,21H2.
What are the key properties of [4-(4-aminophenyl)-3-cyano-6-cyclopropyl-2-pyridinyl] trifluoromethanesulfonate?
[4-(4-aminophenyl)-3-cyano-6-cyclopropyl-2-pyridinyl] trifluoromethanesulfonate has a molecular weight of 383.35 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-aminophenyl)-3-cyano-6-cyclopropyl-2-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 42605101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).