1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]urea

C28H26ClF3N6O2 — CID 166090602

IUPAC1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]urea
SMILESCN1CCN(C2CC(F)(F)c3cc(NC(=O)Nc4ccc(Oc5ccnc6[nH]cc(Cl)c56)cc4F)ccc32)CC1
InChIInChI=1S/C28H26ClF3N6O2/c1-37-8-10-38(11-9-37)23-14-28(31,32)19-12-16(2-4-18(19)23)35-27(39)36-22-5-3-17(13-21(22)30)40-24-6-7-33-26-25(24)20(29)15-34-26/h2-7,12-13,15,23H,8-11,14H2,1H3,(H,33,34)(H2,35,36,39)
InChIKeyKDOAYSYWCDCMGK-UHFFFAOYSA-N
MW571.00 g/mol
LogP6.58
Rot. Bonds5

About 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]urea

1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]urea (PubChem CID 166090602) has the molecular formula C28H26ClF3N6O2 and a molecular weight of 571.00 g/mol. Its IUPAC name is 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]urea.

Molecular Properties

Compound Name1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]urea
PubChem CID166090602
Molecular FormulaC28H26ClF3N6O2
Molecular Weight571.00 g/mol
Exact Mass570.18
IUPAC Name1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]urea
SMILESCN1CCN(C2CC(F)(F)c3cc(NC(=O)Nc4ccc(Oc5ccnc6[nH]cc(Cl)c56)cc4F)ccc32)CC1
InChIInChI=1S/C28H26ClF3N6O2/c1-37-8-10-38(11-9-37)23-14-28(31,32)19-12-16(2-4-18(19)23)35-27(39)36-22-5-3-17(13-21(22)30)40-24-6-7-33-26-25(24)20(29)15-34-26/h2-7,12-13,15,23H,8-11,14H2,1H3,(H,33,34)(H2,35,36,39)
InChIKeyKDOAYSYWCDCMGK-UHFFFAOYSA-N
XLogP6.58
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.00
LogP ≤ 56.58
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-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]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-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]urea?
The IUPAC name of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]urea (CID 166090602) is 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]urea.
What is the SMILES notation for 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]urea?
The canonical SMILES for 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]urea is CN1CCN(C2CC(F)(F)c3cc(NC(=O)Nc4ccc(Oc5ccnc6[nH]cc(Cl)c56)cc4F)ccc32)CC1.
What is the InChIKey of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]urea?
The InChIKey is KDOAYSYWCDCMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N6O2/c1-37-8-10-38(11-9-37)23-14-28(31,32)19-12-16(2-4-18(19)23)35-27(39)36-22-5-3-17(13-21(22)30)40-24-6-7-33-26-25(24)20(29)15-34-26/h2-7,12-13,15,23H,8-11,14H2,1H3,(H,33,34)(H2,35,36,39).
What are the key properties of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]urea?
1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]urea has a molecular weight of 571.00 g/mol, XLogP of 6.58, 5 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-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]urea is sourced from PubChem (CID 166090602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).