3-[7-chloro-6-[4-[3-[(2-chloro-4-pyridinyl)methylcarbamoyl]-2-methylphenoxy]-7-fluoroquinolin-2-yl]quinolin-4-yl]oxy-2-methyl-N-[(2-methyl-4-pyridinyl)methyl]benzamide

C47H35Cl2FN6O4 — CID 155779112

IUPAC3-[7-chloro-6-[4-[3-[(2-chloro-4-pyridinyl)methylcarbamoyl]-2-methylphenoxy]-7-fluoroquinolin-2-yl]quinolin-4-yl]oxy-2-methyl-N-[(2-methyl-4-pyridinyl)methyl]benzamide
SMILESCc1cc(CNC(=O)c2cccc(Oc3ccnc4cc(Cl)c(-c5cc(Oc6cccc(C(=O)NCc7ccnc(Cl)c7)c6C)c6ccc(F)cc6n5)cc34)c2C)ccn1
InChIInChI=1S/C47H35Cl2FN6O4/c1-26-18-29(12-15-51-26)24-54-46(57)32-6-4-8-41(27(32)2)59-43-14-17-52-38-22-37(48)35(21-36(38)43)40-23-44(34-11-10-31(50)20-39(34)56-40)60-42-9-5-7-33(28(42)3)47(58)55-25-30-13-16-53-45(49)19-30/h4-23H,24-25H2,1-3H3,(H,54,57)(H,55,58)
InChIKeyHCSCFIQRSDQCKN-UHFFFAOYSA-N
MW837.74 g/mol
LogP11.06
Rot. Bonds11

About 3-[7-chloro-6-[4-[3-[(2-chloro-4-pyridinyl)methylcarbamoyl]-2-methylphenoxy]-7-fluoroquinolin-2-yl]quinolin-4-yl]oxy-2-methyl-N-[(2-methyl-4-pyridinyl)methyl]benzamide

3-[7-chloro-6-[4-[3-[(2-chloro-4-pyridinyl)methylcarbamoyl]-2-methylphenoxy]-7-fluoroquinolin-2-yl]quinolin-4-yl]oxy-2-methyl-N-[(2-methyl-4-pyridinyl)methyl]benzamide (PubChem CID 155779112) has the molecular formula C47H35Cl2FN6O4 and a molecular weight of 837.74 g/mol. Its IUPAC name is 3-[7-chloro-6-[4-[3-[(2-chloro-4-pyridinyl)methylcarbamoyl]-2-methylphenoxy]-7-fluoroquinolin-2-yl]quinolin-4-yl]oxy-2-methyl-N-[(2-methyl-4-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name3-[7-chloro-6-[4-[3-[(2-chloro-4-pyridinyl)methylcarbamoyl]-2-methylphenoxy]-7-fluoroquinolin-2-yl]quinolin-4-yl]oxy-2-methyl-N-[(2-methyl-4-pyridinyl)methyl]benzamide
PubChem CID155779112
Molecular FormulaC47H35Cl2FN6O4
Molecular Weight837.74 g/mol
Exact Mass836.21
IUPAC Name3-[7-chloro-6-[4-[3-[(2-chloro-4-pyridinyl)methylcarbamoyl]-2-methylphenoxy]-7-fluoroquinolin-2-yl]quinolin-4-yl]oxy-2-methyl-N-[(2-methyl-4-pyridinyl)methyl]benzamide
SMILESCc1cc(CNC(=O)c2cccc(Oc3ccnc4cc(Cl)c(-c5cc(Oc6cccc(C(=O)NCc7ccnc(Cl)c7)c6C)c6ccc(F)cc6n5)cc34)c2C)ccn1
InChIInChI=1S/C47H35Cl2FN6O4/c1-26-18-29(12-15-51-26)24-54-46(57)32-6-4-8-41(27(32)2)59-43-14-17-52-38-22-37(48)35(21-36(38)43)40-23-44(34-11-10-31(50)20-39(34)56-40)60-42-9-5-7-33(28(42)3)47(58)55-25-30-13-16-53-45(49)19-30/h4-23H,24-25H2,1-3H3,(H,54,57)(H,55,58)
InChIKeyHCSCFIQRSDQCKN-UHFFFAOYSA-N
XLogP11.06
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.74
LogP ≤ 511.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[7-chloro-6-[4-[3-[(2-chloro-4-pyridinyl)methylcarbamoyl]-2-methylphenoxy]-7-fluoroquinolin-2-yl]quinolin-4-yl]oxy-2-methyl-N-[(2-methyl-4-pyridinyl)methyl]benzamide 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 3-[7-chloro-6-[4-[3-[(2-chloro-4-pyridinyl)methylcarbamoyl]-2-methylphenoxy]-7-fluoroquinolin-2-yl]quinolin-4-yl]oxy-2-methyl-N-[(2-methyl-4-pyridinyl)methyl]benzamide?
The IUPAC name of 3-[7-chloro-6-[4-[3-[(2-chloro-4-pyridinyl)methylcarbamoyl]-2-methylphenoxy]-7-fluoroquinolin-2-yl]quinolin-4-yl]oxy-2-methyl-N-[(2-methyl-4-pyridinyl)methyl]benzamide (CID 155779112) is 3-[7-chloro-6-[4-[3-[(2-chloro-4-pyridinyl)methylcarbamoyl]-2-methylphenoxy]-7-fluoroquinolin-2-yl]quinolin-4-yl]oxy-2-methyl-N-[(2-methyl-4-pyridinyl)methyl]benzamide.
What is the SMILES notation for 3-[7-chloro-6-[4-[3-[(2-chloro-4-pyridinyl)methylcarbamoyl]-2-methylphenoxy]-7-fluoroquinolin-2-yl]quinolin-4-yl]oxy-2-methyl-N-[(2-methyl-4-pyridinyl)methyl]benzamide?
The canonical SMILES for 3-[7-chloro-6-[4-[3-[(2-chloro-4-pyridinyl)methylcarbamoyl]-2-methylphenoxy]-7-fluoroquinolin-2-yl]quinolin-4-yl]oxy-2-methyl-N-[(2-methyl-4-pyridinyl)methyl]benzamide is Cc1cc(CNC(=O)c2cccc(Oc3ccnc4cc(Cl)c(-c5cc(Oc6cccc(C(=O)NCc7ccnc(Cl)c7)c6C)c6ccc(F)cc6n5)cc34)c2C)ccn1.
What is the InChIKey of 3-[7-chloro-6-[4-[3-[(2-chloro-4-pyridinyl)methylcarbamoyl]-2-methylphenoxy]-7-fluoroquinolin-2-yl]quinolin-4-yl]oxy-2-methyl-N-[(2-methyl-4-pyridinyl)methyl]benzamide?
The InChIKey is HCSCFIQRSDQCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H35Cl2FN6O4/c1-26-18-29(12-15-51-26)24-54-46(57)32-6-4-8-41(27(32)2)59-43-14-17-52-38-22-37(48)35(21-36(38)43)40-23-44(34-11-10-31(50)20-39(34)56-40)60-42-9-5-7-33(28(42)3)47(58)55-25-30-13-16-53-45(49)19-30/h4-23H,24-25H2,1-3H3,(H,54,57)(H,55,58).
What are the key properties of 3-[7-chloro-6-[4-[3-[(2-chloro-4-pyridinyl)methylcarbamoyl]-2-methylphenoxy]-7-fluoroquinolin-2-yl]quinolin-4-yl]oxy-2-methyl-N-[(2-methyl-4-pyridinyl)methyl]benzamide?
3-[7-chloro-6-[4-[3-[(2-chloro-4-pyridinyl)methylcarbamoyl]-2-methylphenoxy]-7-fluoroquinolin-2-yl]quinolin-4-yl]oxy-2-methyl-N-[(2-methyl-4-pyridinyl)methyl]benzamide has a molecular weight of 837.74 g/mol, XLogP of 11.06, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-chloro-6-[4-[3-[(2-chloro-4-pyridinyl)methylcarbamoyl]-2-methylphenoxy]-7-fluoroquinolin-2-yl]quinolin-4-yl]oxy-2-methyl-N-[(2-methyl-4-pyridinyl)methyl]benzamide is sourced from PubChem (CID 155779112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).