[3-cyano-6-cyclopropyl-4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate

C23H16F4N4O4S — CID 42605083

IUPAC[3-cyano-6-cyclopropyl-4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate
SMILESN#Cc1c(-c2ccc(NC(=O)Nc3ccccc3F)cc2)cc(C2CC2)nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C23H16F4N4O4S/c24-18-3-1-2-4-19(18)31-22(32)29-15-9-7-13(8-10-15)16-11-20(14-5-6-14)30-21(17(16)12-28)35-36(33,34)23(25,26)27/h1-4,7-11,14H,5-6H2,(H2,29,31,32)
InChIKeyPXDHEJIXEPPCBK-UHFFFAOYSA-N
MW520.46 g/mol
LogP5.51
Rot. Bonds6

About [3-cyano-6-cyclopropyl-4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate

[3-cyano-6-cyclopropyl-4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate (PubChem CID 42605083) has the molecular formula C23H16F4N4O4S and a molecular weight of 520.46 g/mol. Its IUPAC name is [3-cyano-6-cyclopropyl-4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-cyano-6-cyclopropyl-4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate
PubChem CID42605083
Molecular FormulaC23H16F4N4O4S
Molecular Weight520.46 g/mol
Exact Mass520.08
IUPAC Name[3-cyano-6-cyclopropyl-4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate
SMILESN#Cc1c(-c2ccc(NC(=O)Nc3ccccc3F)cc2)cc(C2CC2)nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C23H16F4N4O4S/c24-18-3-1-2-4-19(18)31-22(32)29-15-9-7-13(8-10-15)16-11-20(14-5-6-14)30-21(17(16)12-28)35-36(33,34)23(25,26)27/h1-4,7-11,14H,5-6H2,(H2,29,31,32)
InChIKeyPXDHEJIXEPPCBK-UHFFFAOYSA-N
XLogP5.51
TPSA121.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.46
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 [3-cyano-6-cyclopropyl-4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [3-cyano-6-cyclopropyl-4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate (CID 42605083) is [3-cyano-6-cyclopropyl-4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-cyano-6-cyclopropyl-4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [3-cyano-6-cyclopropyl-4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate is N#Cc1c(-c2ccc(NC(=O)Nc3ccccc3F)cc2)cc(C2CC2)nc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [3-cyano-6-cyclopropyl-4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate?
The InChIKey is PXDHEJIXEPPCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N4O4S/c24-18-3-1-2-4-19(18)31-22(32)29-15-9-7-13(8-10-15)16-11-20(14-5-6-14)30-21(17(16)12-28)35-36(33,34)23(25,26)27/h1-4,7-11,14H,5-6H2,(H2,29,31,32).
What are the key properties of [3-cyano-6-cyclopropyl-4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate?
[3-cyano-6-cyclopropyl-4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate has a molecular weight of 520.46 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-6-cyclopropyl-4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 42605083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).