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

C42H39F2N3O — CID 136600925

IUPAC2-[4-(3,5-ditert-butylphenyl)-6-[2,4-difluoro-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol
SMILESCC(C)(C)c1cc(-c2cc(-c3ccccc3O)nc(-c3cc(N(c4ccccc4)c4ccccn4)c(F)cc3F)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C42H39F2N3O/c1-41(2,3)29-20-27(21-30(24-29)42(4,5)6)28-22-36(32-16-10-11-17-39(32)48)46-37(23-28)33-25-38(35(44)26-34(33)43)47(31-14-8-7-9-15-31)40-18-12-13-19-45-40/h7-26,48H,1-6H3
InChIKeyNMCWBXKOLBILLQ-UHFFFAOYSA-N
MW639.79 g/mol
LogP11.53
Rot. Bonds6

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

2-[4-(3,5-ditert-butylphenyl)-6-[2,4-difluoro-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol (PubChem CID 136600925) has the molecular formula C42H39F2N3O and a molecular weight of 639.79 g/mol. Its IUPAC name is 2-[4-(3,5-ditert-butylphenyl)-6-[2,4-difluoro-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol.

Molecular Properties

Compound Name2-[4-(3,5-ditert-butylphenyl)-6-[2,4-difluoro-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol
PubChem CID136600925
Molecular FormulaC42H39F2N3O
Molecular Weight639.79 g/mol
Exact Mass639.31
IUPAC Name2-[4-(3,5-ditert-butylphenyl)-6-[2,4-difluoro-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol
SMILESCC(C)(C)c1cc(-c2cc(-c3ccccc3O)nc(-c3cc(N(c4ccccc4)c4ccccn4)c(F)cc3F)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C42H39F2N3O/c1-41(2,3)29-20-27(21-30(24-29)42(4,5)6)28-22-36(32-16-10-11-17-39(32)48)46-37(23-28)33-25-38(35(44)26-34(33)43)47(31-14-8-7-9-15-31)40-18-12-13-19-45-40/h7-26,48H,1-6H3
InChIKeyNMCWBXKOLBILLQ-UHFFFAOYSA-N
XLogP11.53
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.79
LogP ≤ 511.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-ditert-butylphenyl)-6-[2,4-difluoro-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol?
The IUPAC name of 2-[4-(3,5-ditert-butylphenyl)-6-[2,4-difluoro-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol (CID 136600925) is 2-[4-(3,5-ditert-butylphenyl)-6-[2,4-difluoro-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol.
What is the SMILES notation for 2-[4-(3,5-ditert-butylphenyl)-6-[2,4-difluoro-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol?
The canonical SMILES for 2-[4-(3,5-ditert-butylphenyl)-6-[2,4-difluoro-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol is CC(C)(C)c1cc(-c2cc(-c3ccccc3O)nc(-c3cc(N(c4ccccc4)c4ccccn4)c(F)cc3F)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[4-(3,5-ditert-butylphenyl)-6-[2,4-difluoro-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol?
The InChIKey is NMCWBXKOLBILLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39F2N3O/c1-41(2,3)29-20-27(21-30(24-29)42(4,5)6)28-22-36(32-16-10-11-17-39(32)48)46-37(23-28)33-25-38(35(44)26-34(33)43)47(31-14-8-7-9-15-31)40-18-12-13-19-45-40/h7-26,48H,1-6H3.
What are the key properties of 2-[4-(3,5-ditert-butylphenyl)-6-[2,4-difluoro-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol?
2-[4-(3,5-ditert-butylphenyl)-6-[2,4-difluoro-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol has a molecular weight of 639.79 g/mol, XLogP of 11.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-ditert-butylphenyl)-6-[2,4-difluoro-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol is sourced from PubChem (CID 136600925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).