N-[3-fluoro-4-[5-[2-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]-1-phenylpyrrol-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine

C56H39F2N5 — CID 122659631

IUPACN-[3-fluoro-4-[5-[2-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]-1-phenylpyrrol-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine
SMILESFc1cc(N(c2ccc(-c3ccccc3)cc2)c2cccnc2)ccc1-c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccnc3)cc2F)n1-c1ccccc1
InChIInChI=1S/C56H39F2N5/c57-53-36-47(61(49-18-10-34-59-38-49)45-24-20-42(21-25-45)40-12-4-1-5-13-40)28-30-51(53)55-32-33-56(63(55)44-16-8-3-9-17-44)52-31-29-48(37-54(52)58)62(50-19-11-35-60-39-50)46-26-22-43(23-27-46)41-14-6-2-7-15-41/h1-39H
InChIKeyFWLNNAVAJRELCR-UHFFFAOYSA-N
MW819.96 g/mol
LogP15.15
Rot. Bonds11

About N-[3-fluoro-4-[5-[2-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]-1-phenylpyrrol-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine

N-[3-fluoro-4-[5-[2-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]-1-phenylpyrrol-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine (PubChem CID 122659631) has the molecular formula C56H39F2N5 and a molecular weight of 819.96 g/mol. Its IUPAC name is N-[3-fluoro-4-[5-[2-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]-1-phenylpyrrol-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine.

Molecular Properties

Compound NameN-[3-fluoro-4-[5-[2-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]-1-phenylpyrrol-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine
PubChem CID122659631
Molecular FormulaC56H39F2N5
Molecular Weight819.96 g/mol
Exact Mass819.32
IUPAC NameN-[3-fluoro-4-[5-[2-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]-1-phenylpyrrol-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine
SMILESFc1cc(N(c2ccc(-c3ccccc3)cc2)c2cccnc2)ccc1-c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccnc3)cc2F)n1-c1ccccc1
InChIInChI=1S/C56H39F2N5/c57-53-36-47(61(49-18-10-34-59-38-49)45-24-20-42(21-25-45)40-12-4-1-5-13-40)28-30-51(53)55-32-33-56(63(55)44-16-8-3-9-17-44)52-31-29-48(37-54(52)58)62(50-19-11-35-60-39-50)46-26-22-43(23-27-46)41-14-6-2-7-15-41/h1-39H
InChIKeyFWLNNAVAJRELCR-UHFFFAOYSA-N
XLogP15.15
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.96
LogP ≤ 515.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[5-[2-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]-1-phenylpyrrol-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine?
The IUPAC name of N-[3-fluoro-4-[5-[2-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]-1-phenylpyrrol-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine (CID 122659631) is N-[3-fluoro-4-[5-[2-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]-1-phenylpyrrol-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine.
What is the SMILES notation for N-[3-fluoro-4-[5-[2-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]-1-phenylpyrrol-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine?
The canonical SMILES for N-[3-fluoro-4-[5-[2-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]-1-phenylpyrrol-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine is Fc1cc(N(c2ccc(-c3ccccc3)cc2)c2cccnc2)ccc1-c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccnc3)cc2F)n1-c1ccccc1.
What is the InChIKey of N-[3-fluoro-4-[5-[2-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]-1-phenylpyrrol-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine?
The InChIKey is FWLNNAVAJRELCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39F2N5/c57-53-36-47(61(49-18-10-34-59-38-49)45-24-20-42(21-25-45)40-12-4-1-5-13-40)28-30-51(53)55-32-33-56(63(55)44-16-8-3-9-17-44)52-31-29-48(37-54(52)58)62(50-19-11-35-60-39-50)46-26-22-43(23-27-46)41-14-6-2-7-15-41/h1-39H.
What are the key properties of N-[3-fluoro-4-[5-[2-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]-1-phenylpyrrol-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine?
N-[3-fluoro-4-[5-[2-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]-1-phenylpyrrol-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine has a molecular weight of 819.96 g/mol, XLogP of 15.15, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[5-[2-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]-1-phenylpyrrol-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine is sourced from PubChem (CID 122659631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).