1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea

C26H25ClF2N6O2 — CID 166090598

IUPAC1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc5[nH]cc(Cl)c45)cc3F)cc2F)CC1
InChIInChI=1S/C26H25ClF2N6O2/c1-34-8-10-35(11-9-34)15-16-2-3-17(12-20(16)28)32-26(36)33-22-5-4-18(13-21(22)29)37-23-6-7-30-25-24(23)19(27)14-31-25/h2-7,12-14H,8-11,15H2,1H3,(H,30,31)(H2,32,33,36)
InChIKeyQWHSXTWRNCNJMO-UHFFFAOYSA-N
MW526.98 g/mol
LogP5.68
Rot. Bonds6

About 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea

1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea (PubChem CID 166090598) has the molecular formula C26H25ClF2N6O2 and a molecular weight of 526.98 g/mol. Its IUPAC name is 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
PubChem CID166090598
Molecular FormulaC26H25ClF2N6O2
Molecular Weight526.98 g/mol
Exact Mass526.17
IUPAC Name1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc5[nH]cc(Cl)c45)cc3F)cc2F)CC1
InChIInChI=1S/C26H25ClF2N6O2/c1-34-8-10-35(11-9-34)15-16-2-3-17(12-20(16)28)32-26(36)33-22-5-4-18(13-21(22)29)37-23-6-7-30-25-24(23)19(27)14-31-25/h2-7,12-14H,8-11,15H2,1H3,(H,30,31)(H2,32,33,36)
InChIKeyQWHSXTWRNCNJMO-UHFFFAOYSA-N
XLogP5.68
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.98
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea 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 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?
The IUPAC name of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea (CID 166090598) is 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?
The canonical SMILES for 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea is CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc5[nH]cc(Cl)c45)cc3F)cc2F)CC1.
What is the InChIKey of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?
The InChIKey is QWHSXTWRNCNJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N6O2/c1-34-8-10-35(11-9-34)15-16-2-3-17(12-20(16)28)32-26(36)33-22-5-4-18(13-21(22)29)37-23-6-7-30-25-24(23)19(27)14-31-25/h2-7,12-14H,8-11,15H2,1H3,(H,30,31)(H2,32,33,36).
What are the key properties of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?
1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea has a molecular weight of 526.98 g/mol, XLogP of 5.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 166090598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).