2-[4-(3,5-ditert-butylphenyl)-6-[2,6-difluoro-5-(N-pyridin-2-ylanilino)-3-pyridinyl]-2-pyridinyl]phenol

C41H38F2N4O — CID 136600897

IUPAC2-[4-(3,5-ditert-butylphenyl)-6-[2,6-difluoro-5-(N-pyridin-2-ylanilino)-3-pyridinyl]-2-pyridinyl]phenol
SMILESCC(C)(C)c1cc(-c2cc(-c3ccccc3O)nc(-c3cc(N(c4ccccc4)c4ccccn4)c(F)nc3F)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C41H38F2N4O/c1-40(2,3)28-20-26(21-29(24-28)41(4,5)6)27-22-33(31-16-10-11-17-36(31)48)45-34(23-27)32-25-35(39(43)46-38(32)42)47(30-14-8-7-9-15-30)37-18-12-13-19-44-37/h7-25,48H,1-6H3
InChIKeyUHVHOMPJSQRYTE-UHFFFAOYSA-N
MW640.78 g/mol
LogP10.92
Rot. Bonds6

About 2-[4-(3,5-ditert-butylphenyl)-6-[2,6-difluoro-5-(N-pyridin-2-ylanilino)-3-pyridinyl]-2-pyridinyl]phenol

2-[4-(3,5-ditert-butylphenyl)-6-[2,6-difluoro-5-(N-pyridin-2-ylanilino)-3-pyridinyl]-2-pyridinyl]phenol (PubChem CID 136600897) has the molecular formula C41H38F2N4O and a molecular weight of 640.78 g/mol. Its IUPAC name is 2-[4-(3,5-ditert-butylphenyl)-6-[2,6-difluoro-5-(N-pyridin-2-ylanilino)-3-pyridinyl]-2-pyridinyl]phenol.

Molecular Properties

Compound Name2-[4-(3,5-ditert-butylphenyl)-6-[2,6-difluoro-5-(N-pyridin-2-ylanilino)-3-pyridinyl]-2-pyridinyl]phenol
PubChem CID136600897
Molecular FormulaC41H38F2N4O
Molecular Weight640.78 g/mol
Exact Mass640.30
IUPAC Name2-[4-(3,5-ditert-butylphenyl)-6-[2,6-difluoro-5-(N-pyridin-2-ylanilino)-3-pyridinyl]-2-pyridinyl]phenol
SMILESCC(C)(C)c1cc(-c2cc(-c3ccccc3O)nc(-c3cc(N(c4ccccc4)c4ccccn4)c(F)nc3F)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C41H38F2N4O/c1-40(2,3)28-20-26(21-29(24-28)41(4,5)6)27-22-33(31-16-10-11-17-36(31)48)45-34(23-27)32-25-35(39(43)46-38(32)42)47(30-14-8-7-9-15-30)37-18-12-13-19-44-37/h7-25,48H,1-6H3
InChIKeyUHVHOMPJSQRYTE-UHFFFAOYSA-N
XLogP10.92
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.78
LogP ≤ 510.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-ditert-butylphenyl)-6-[2,6-difluoro-5-(N-pyridin-2-ylanilino)-3-pyridinyl]-2-pyridinyl]phenol?
The IUPAC name of 2-[4-(3,5-ditert-butylphenyl)-6-[2,6-difluoro-5-(N-pyridin-2-ylanilino)-3-pyridinyl]-2-pyridinyl]phenol (CID 136600897) is 2-[4-(3,5-ditert-butylphenyl)-6-[2,6-difluoro-5-(N-pyridin-2-ylanilino)-3-pyridinyl]-2-pyridinyl]phenol.
What is the SMILES notation for 2-[4-(3,5-ditert-butylphenyl)-6-[2,6-difluoro-5-(N-pyridin-2-ylanilino)-3-pyridinyl]-2-pyridinyl]phenol?
The canonical SMILES for 2-[4-(3,5-ditert-butylphenyl)-6-[2,6-difluoro-5-(N-pyridin-2-ylanilino)-3-pyridinyl]-2-pyridinyl]phenol is CC(C)(C)c1cc(-c2cc(-c3ccccc3O)nc(-c3cc(N(c4ccccc4)c4ccccn4)c(F)nc3F)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[4-(3,5-ditert-butylphenyl)-6-[2,6-difluoro-5-(N-pyridin-2-ylanilino)-3-pyridinyl]-2-pyridinyl]phenol?
The InChIKey is UHVHOMPJSQRYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38F2N4O/c1-40(2,3)28-20-26(21-29(24-28)41(4,5)6)27-22-33(31-16-10-11-17-36(31)48)45-34(23-27)32-25-35(39(43)46-38(32)42)47(30-14-8-7-9-15-30)37-18-12-13-19-44-37/h7-25,48H,1-6H3.
What are the key properties of 2-[4-(3,5-ditert-butylphenyl)-6-[2,6-difluoro-5-(N-pyridin-2-ylanilino)-3-pyridinyl]-2-pyridinyl]phenol?
2-[4-(3,5-ditert-butylphenyl)-6-[2,6-difluoro-5-(N-pyridin-2-ylanilino)-3-pyridinyl]-2-pyridinyl]phenol has a molecular weight of 640.78 g/mol, XLogP of 10.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-ditert-butylphenyl)-6-[2,6-difluoro-5-(N-pyridin-2-ylanilino)-3-pyridinyl]-2-pyridinyl]phenol is sourced from PubChem (CID 136600897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).