N-[3-fluoro-4-[5-[2-fluoro-4-[(1-methyl-5-phenylpyrrol-2-yl)-pyridin-3-ylamino]phenyl]thiophen-2-yl]phenyl]-N-(1-methyl-5-phenylpyrrol-2-yl)pyridin-3-amine

C48H36F2N6S — CID 122659543

IUPACN-[3-fluoro-4-[5-[2-fluoro-4-[(1-methyl-5-phenylpyrrol-2-yl)-pyridin-3-ylamino]phenyl]thiophen-2-yl]phenyl]-N-(1-methyl-5-phenylpyrrol-2-yl)pyridin-3-amine
SMILESCn1c(-c2ccccc2)ccc1N(c1cccnc1)c1ccc(-c2ccc(-c3ccc(N(c4cccnc4)c4ccc(-c5ccccc5)n4C)cc3F)s2)c(F)c1
InChIInChI=1S/C48H36F2N6S/c1-53-43(33-11-5-3-6-12-33)21-25-47(53)55(37-15-9-27-51-31-37)35-17-19-39(41(49)29-35)45-23-24-46(57-45)40-20-18-36(30-42(40)50)56(38-16-10-28-52-32-38)48-26-22-44(54(48)2)34-13-7-4-8-14-34/h3-32H,1-2H3
InChIKeyLYYRHAFDLVOSPL-UHFFFAOYSA-N
MW766.92 g/mol
LogP13.10
Rot. Bonds10

About N-[3-fluoro-4-[5-[2-fluoro-4-[(1-methyl-5-phenylpyrrol-2-yl)-pyridin-3-ylamino]phenyl]thiophen-2-yl]phenyl]-N-(1-methyl-5-phenylpyrrol-2-yl)pyridin-3-amine

N-[3-fluoro-4-[5-[2-fluoro-4-[(1-methyl-5-phenylpyrrol-2-yl)-pyridin-3-ylamino]phenyl]thiophen-2-yl]phenyl]-N-(1-methyl-5-phenylpyrrol-2-yl)pyridin-3-amine (PubChem CID 122659543) has the molecular formula C48H36F2N6S and a molecular weight of 766.92 g/mol. Its IUPAC name is N-[3-fluoro-4-[5-[2-fluoro-4-[(1-methyl-5-phenylpyrrol-2-yl)-pyridin-3-ylamino]phenyl]thiophen-2-yl]phenyl]-N-(1-methyl-5-phenylpyrrol-2-yl)pyridin-3-amine.

Molecular Properties

Compound NameN-[3-fluoro-4-[5-[2-fluoro-4-[(1-methyl-5-phenylpyrrol-2-yl)-pyridin-3-ylamino]phenyl]thiophen-2-yl]phenyl]-N-(1-methyl-5-phenylpyrrol-2-yl)pyridin-3-amine
PubChem CID122659543
Molecular FormulaC48H36F2N6S
Molecular Weight766.92 g/mol
Exact Mass766.27
IUPAC NameN-[3-fluoro-4-[5-[2-fluoro-4-[(1-methyl-5-phenylpyrrol-2-yl)-pyridin-3-ylamino]phenyl]thiophen-2-yl]phenyl]-N-(1-methyl-5-phenylpyrrol-2-yl)pyridin-3-amine
SMILESCn1c(-c2ccccc2)ccc1N(c1cccnc1)c1ccc(-c2ccc(-c3ccc(N(c4cccnc4)c4ccc(-c5ccccc5)n4C)cc3F)s2)c(F)c1
InChIInChI=1S/C48H36F2N6S/c1-53-43(33-11-5-3-6-12-33)21-25-47(53)55(37-15-9-27-51-31-37)35-17-19-39(41(49)29-35)45-23-24-46(57-45)40-20-18-36(30-42(40)50)56(38-16-10-28-52-32-38)48-26-22-44(54(48)2)34-13-7-4-8-14-34/h3-32H,1-2H3
InChIKeyLYYRHAFDLVOSPL-UHFFFAOYSA-N
XLogP13.10
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.92
LogP ≤ 513.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[3-fluoro-4-[5-[2-fluoro-4-[(1-methyl-5-phenylpyrrol-2-yl)-pyridin-3-ylamino]phenyl]thiophen-2-yl]phenyl]-N-(1-methyl-5-phenylpyrrol-2-yl)pyridin-3-amine 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 N-[3-fluoro-4-[5-[2-fluoro-4-[(1-methyl-5-phenylpyrrol-2-yl)-pyridin-3-ylamino]phenyl]thiophen-2-yl]phenyl]-N-(1-methyl-5-phenylpyrrol-2-yl)pyridin-3-amine?
The IUPAC name of N-[3-fluoro-4-[5-[2-fluoro-4-[(1-methyl-5-phenylpyrrol-2-yl)-pyridin-3-ylamino]phenyl]thiophen-2-yl]phenyl]-N-(1-methyl-5-phenylpyrrol-2-yl)pyridin-3-amine (CID 122659543) is N-[3-fluoro-4-[5-[2-fluoro-4-[(1-methyl-5-phenylpyrrol-2-yl)-pyridin-3-ylamino]phenyl]thiophen-2-yl]phenyl]-N-(1-methyl-5-phenylpyrrol-2-yl)pyridin-3-amine.
What is the SMILES notation for N-[3-fluoro-4-[5-[2-fluoro-4-[(1-methyl-5-phenylpyrrol-2-yl)-pyridin-3-ylamino]phenyl]thiophen-2-yl]phenyl]-N-(1-methyl-5-phenylpyrrol-2-yl)pyridin-3-amine?
The canonical SMILES for N-[3-fluoro-4-[5-[2-fluoro-4-[(1-methyl-5-phenylpyrrol-2-yl)-pyridin-3-ylamino]phenyl]thiophen-2-yl]phenyl]-N-(1-methyl-5-phenylpyrrol-2-yl)pyridin-3-amine is Cn1c(-c2ccccc2)ccc1N(c1cccnc1)c1ccc(-c2ccc(-c3ccc(N(c4cccnc4)c4ccc(-c5ccccc5)n4C)cc3F)s2)c(F)c1.
What is the InChIKey of N-[3-fluoro-4-[5-[2-fluoro-4-[(1-methyl-5-phenylpyrrol-2-yl)-pyridin-3-ylamino]phenyl]thiophen-2-yl]phenyl]-N-(1-methyl-5-phenylpyrrol-2-yl)pyridin-3-amine?
The InChIKey is LYYRHAFDLVOSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36F2N6S/c1-53-43(33-11-5-3-6-12-33)21-25-47(53)55(37-15-9-27-51-31-37)35-17-19-39(41(49)29-35)45-23-24-46(57-45)40-20-18-36(30-42(40)50)56(38-16-10-28-52-32-38)48-26-22-44(54(48)2)34-13-7-4-8-14-34/h3-32H,1-2H3.
What are the key properties of N-[3-fluoro-4-[5-[2-fluoro-4-[(1-methyl-5-phenylpyrrol-2-yl)-pyridin-3-ylamino]phenyl]thiophen-2-yl]phenyl]-N-(1-methyl-5-phenylpyrrol-2-yl)pyridin-3-amine?
N-[3-fluoro-4-[5-[2-fluoro-4-[(1-methyl-5-phenylpyrrol-2-yl)-pyridin-3-ylamino]phenyl]thiophen-2-yl]phenyl]-N-(1-methyl-5-phenylpyrrol-2-yl)pyridin-3-amine has a molecular weight of 766.92 g/mol, XLogP of 13.10, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[5-[2-fluoro-4-[(1-methyl-5-phenylpyrrol-2-yl)-pyridin-3-ylamino]phenyl]thiophen-2-yl]phenyl]-N-(1-methyl-5-phenylpyrrol-2-yl)pyridin-3-amine is sourced from PubChem (CID 122659543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).