4-(difluoromethyl)-6-(4-fluorophenyl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrimidin-2-amine

C17H12F6N6 — CID 119056193

IUPAC4-(difluoromethyl)-6-(4-fluorophenyl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrimidin-2-amine
SMILESFc1ccc(-c2cc(C(F)F)nc(N/N=C/c3ccn(CC(F)(F)F)n3)n2)cc1
InChIInChI=1S/C17H12F6N6/c18-11-3-1-10(2-4-11)13-7-14(15(19)20)26-16(25-13)27-24-8-12-5-6-29(28-12)9-17(21,22)23/h1-8,15H,9H2,(H,25,26,27)/b24-8+
InChIKeyBWFFHQBYFLJDNC-KTZMUZOWSA-N
MW414.31 g/mol
LogP4.43
Rot. Bonds6

About 4-(difluoromethyl)-6-(4-fluorophenyl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrimidin-2-amine

4-(difluoromethyl)-6-(4-fluorophenyl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrimidin-2-amine (PubChem CID 119056193) has the molecular formula C17H12F6N6 and a molecular weight of 414.31 g/mol. Its IUPAC name is 4-(difluoromethyl)-6-(4-fluorophenyl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(difluoromethyl)-6-(4-fluorophenyl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrimidin-2-amine
PubChem CID119056193
Molecular FormulaC17H12F6N6
Molecular Weight414.31 g/mol
Exact Mass414.10
IUPAC Name4-(difluoromethyl)-6-(4-fluorophenyl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrimidin-2-amine
SMILESFc1ccc(-c2cc(C(F)F)nc(N/N=C/c3ccn(CC(F)(F)F)n3)n2)cc1
InChIInChI=1S/C17H12F6N6/c18-11-3-1-10(2-4-11)13-7-14(15(19)20)26-16(25-13)27-24-8-12-5-6-29(28-12)9-17(21,22)23/h1-8,15H,9H2,(H,25,26,27)/b24-8+
InChIKeyBWFFHQBYFLJDNC-KTZMUZOWSA-N
XLogP4.43
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-6-(4-fluorophenyl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrimidin-2-amine?
The IUPAC name of 4-(difluoromethyl)-6-(4-fluorophenyl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrimidin-2-amine (CID 119056193) is 4-(difluoromethyl)-6-(4-fluorophenyl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrimidin-2-amine.
What is the SMILES notation for 4-(difluoromethyl)-6-(4-fluorophenyl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrimidin-2-amine?
The canonical SMILES for 4-(difluoromethyl)-6-(4-fluorophenyl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrimidin-2-amine is Fc1ccc(-c2cc(C(F)F)nc(N/N=C/c3ccn(CC(F)(F)F)n3)n2)cc1.
What is the InChIKey of 4-(difluoromethyl)-6-(4-fluorophenyl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrimidin-2-amine?
The InChIKey is BWFFHQBYFLJDNC-KTZMUZOWSA-N. The full InChI is InChI=1S/C17H12F6N6/c18-11-3-1-10(2-4-11)13-7-14(15(19)20)26-16(25-13)27-24-8-12-5-6-29(28-12)9-17(21,22)23/h1-8,15H,9H2,(H,25,26,27)/b24-8+.
What are the key properties of 4-(difluoromethyl)-6-(4-fluorophenyl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrimidin-2-amine?
4-(difluoromethyl)-6-(4-fluorophenyl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrimidin-2-amine has a molecular weight of 414.31 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-6-(4-fluorophenyl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 119056193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).