N-[2-fluoro-4-[5-[3-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]thiophen-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine

C50H34F2N4S — CID 122659538

IUPACN-[2-fluoro-4-[5-[3-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]thiophen-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine
SMILESFc1cc(-c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccnc4)c(F)c3)s2)ccc1N(c1ccc(-c2ccccc2)cc1)c1cccnc1
InChIInChI=1S/C50H34F2N4S/c51-45-31-39(19-25-47(45)55(43-13-7-29-53-33-43)41-21-15-37(16-22-41)35-9-3-1-4-10-35)49-27-28-50(57-49)40-20-26-48(46(52)32-40)56(44-14-8-30-54-34-44)42-23-17-38(18-24-42)36-11-5-2-6-12-36/h1-34H
InChIKeyDCACVQRDUHDNOW-UHFFFAOYSA-N
MW760.91 g/mol
LogP14.42
Rot. Bonds10

About N-[2-fluoro-4-[5-[3-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]thiophen-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine

N-[2-fluoro-4-[5-[3-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]thiophen-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine (PubChem CID 122659538) has the molecular formula C50H34F2N4S and a molecular weight of 760.91 g/mol. Its IUPAC name is N-[2-fluoro-4-[5-[3-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]thiophen-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine.

Molecular Properties

Compound NameN-[2-fluoro-4-[5-[3-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]thiophen-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine
PubChem CID122659538
Molecular FormulaC50H34F2N4S
Molecular Weight760.91 g/mol
Exact Mass760.25
IUPAC NameN-[2-fluoro-4-[5-[3-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]thiophen-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine
SMILESFc1cc(-c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccnc4)c(F)c3)s2)ccc1N(c1ccc(-c2ccccc2)cc1)c1cccnc1
InChIInChI=1S/C50H34F2N4S/c51-45-31-39(19-25-47(45)55(43-13-7-29-53-33-43)41-21-15-37(16-22-41)35-9-3-1-4-10-35)49-27-28-50(57-49)40-20-26-48(46(52)32-40)56(44-14-8-30-54-34-44)42-23-17-38(18-24-42)36-11-5-2-6-12-36/h1-34H
InChIKeyDCACVQRDUHDNOW-UHFFFAOYSA-N
XLogP14.42
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.91
LogP ≤ 514.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[5-[3-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]thiophen-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine?
The IUPAC name of N-[2-fluoro-4-[5-[3-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]thiophen-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine (CID 122659538) is N-[2-fluoro-4-[5-[3-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]thiophen-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine.
What is the SMILES notation for N-[2-fluoro-4-[5-[3-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]thiophen-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine?
The canonical SMILES for N-[2-fluoro-4-[5-[3-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]thiophen-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine is Fc1cc(-c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccnc4)c(F)c3)s2)ccc1N(c1ccc(-c2ccccc2)cc1)c1cccnc1.
What is the InChIKey of N-[2-fluoro-4-[5-[3-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]thiophen-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine?
The InChIKey is DCACVQRDUHDNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34F2N4S/c51-45-31-39(19-25-47(45)55(43-13-7-29-53-33-43)41-21-15-37(16-22-41)35-9-3-1-4-10-35)49-27-28-50(57-49)40-20-26-48(46(52)32-40)56(44-14-8-30-54-34-44)42-23-17-38(18-24-42)36-11-5-2-6-12-36/h1-34H.
What are the key properties of N-[2-fluoro-4-[5-[3-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]thiophen-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine?
N-[2-fluoro-4-[5-[3-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]thiophen-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine has a molecular weight of 760.91 g/mol, XLogP of 14.42, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[5-[3-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]thiophen-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine is sourced from PubChem (CID 122659538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).