7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide

C30H32F2N6O3S — CID 86290751

IUPAC7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCCN5CCN(C)CC5)sc34)cc2F)c1
InChIInChI=1S/C30H32F2N6O3S/c1-19-4-6-21(31)24(16-19)36-30(40)35-23-7-5-20(17-22(23)32)41-26-8-10-33-25-18-27(42-28(25)26)29(39)34-9-3-11-38-14-12-37(2)13-15-38/h4-8,10,16-18H,3,9,11-15H2,1-2H3,(H,34,39)(H2,35,36,40)
InChIKeyBMFHAIYLTOVZTR-UHFFFAOYSA-N
MW594.69 g/mol
LogP5.69
Rot. Bonds9

About 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide

7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide (PubChem CID 86290751) has the molecular formula C30H32F2N6O3S and a molecular weight of 594.69 g/mol. Its IUPAC name is 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide
PubChem CID86290751
Molecular FormulaC30H32F2N6O3S
Molecular Weight594.69 g/mol
Exact Mass594.22
IUPAC Name7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCCN5CCN(C)CC5)sc34)cc2F)c1
InChIInChI=1S/C30H32F2N6O3S/c1-19-4-6-21(31)24(16-19)36-30(40)35-23-7-5-20(17-22(23)32)41-26-8-10-33-25-18-27(42-28(25)26)29(39)34-9-3-11-38-14-12-37(2)13-15-38/h4-8,10,16-18H,3,9,11-15H2,1-2H3,(H,34,39)(H2,35,36,40)
InChIKeyBMFHAIYLTOVZTR-UHFFFAOYSA-N
XLogP5.69
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.69
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide 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 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide?
The IUPAC name of 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide (CID 86290751) is 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide.
What is the SMILES notation for 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide is Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCCN5CCN(C)CC5)sc34)cc2F)c1.
What is the InChIKey of 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide?
The InChIKey is BMFHAIYLTOVZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N6O3S/c1-19-4-6-21(31)24(16-19)36-30(40)35-23-7-5-20(17-22(23)32)41-26-8-10-33-25-18-27(42-28(25)26)29(39)34-9-3-11-38-14-12-37(2)13-15-38/h4-8,10,16-18H,3,9,11-15H2,1-2H3,(H,34,39)(H2,35,36,40).
What are the key properties of 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide?
7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide has a molecular weight of 594.69 g/mol, XLogP of 5.69, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 86290751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).