5-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]furan-2-carbaldehyde

C19H15ClF3N3O2 — CID 169333603

IUPAC5-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccccc2NCCNc2ncc(C(F)(F)F)cc2Cl)o1
InChIInChI=1S/C19H15ClF3N3O2/c20-15-9-12(19(21,22)23)10-26-18(15)25-8-7-24-16-4-2-1-3-14(16)17-6-5-13(11-27)28-17/h1-6,9-11,24H,7-8H2,(H,25,26)
InChIKeyQUTNDLVNOOKPNK-UHFFFAOYSA-N
MW409.80 g/mol
LogP5.35
Rot. Bonds7

About 5-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]furan-2-carbaldehyde

5-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]furan-2-carbaldehyde (PubChem CID 169333603) has the molecular formula C19H15ClF3N3O2 and a molecular weight of 409.80 g/mol. Its IUPAC name is 5-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]furan-2-carbaldehyde
PubChem CID169333603
Molecular FormulaC19H15ClF3N3O2
Molecular Weight409.80 g/mol
Exact Mass409.08
IUPAC Name5-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccccc2NCCNc2ncc(C(F)(F)F)cc2Cl)o1
InChIInChI=1S/C19H15ClF3N3O2/c20-15-9-12(19(21,22)23)10-26-18(15)25-8-7-24-16-4-2-1-3-14(16)17-6-5-13(11-27)28-17/h1-6,9-11,24H,7-8H2,(H,25,26)
InChIKeyQUTNDLVNOOKPNK-UHFFFAOYSA-N
XLogP5.35
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.80
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]furan-2-carbaldehyde?
The IUPAC name of 5-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]furan-2-carbaldehyde (CID 169333603) is 5-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]furan-2-carbaldehyde is O=Cc1ccc(-c2ccccc2NCCNc2ncc(C(F)(F)F)cc2Cl)o1.
What is the InChIKey of 5-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]furan-2-carbaldehyde?
The InChIKey is QUTNDLVNOOKPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O2/c20-15-9-12(19(21,22)23)10-26-18(15)25-8-7-24-16-4-2-1-3-14(16)17-6-5-13(11-27)28-17/h1-6,9-11,24H,7-8H2,(H,25,26).
What are the key properties of 5-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]furan-2-carbaldehyde?
5-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]furan-2-carbaldehyde has a molecular weight of 409.80 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]furan-2-carbaldehyde is sourced from PubChem (CID 169333603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).