3-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

C29H29ClF3N5O2 — CID 53340663

IUPAC3-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4cc(Cl)nc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H29ClF3N5O2/c1-3-37-10-12-38(13-11-37)17-20-6-7-21(15-23(20)29(31,32)33)35-28(39)19-5-4-18(2)24(14-19)40-25-16-26(30)36-27-22(25)8-9-34-27/h4-9,14-16H,3,10-13,17H2,1-2H3,(H,34,36)(H,35,39)
InChIKeyWMWIDYJPIQKYAM-UHFFFAOYSA-N
MW572.03 g/mol
LogP6.73
Rot. Bonds7

About 3-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 53340663) has the molecular formula C29H29ClF3N5O2 and a molecular weight of 572.03 g/mol. Its IUPAC name is 3-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID53340663
Molecular FormulaC29H29ClF3N5O2
Molecular Weight572.03 g/mol
Exact Mass571.20
IUPAC Name3-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4cc(Cl)nc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H29ClF3N5O2/c1-3-37-10-12-38(13-11-37)17-20-6-7-21(15-23(20)29(31,32)33)35-28(39)19-5-4-18(2)24(14-19)40-25-16-26(30)36-27-22(25)8-9-34-27/h4-9,14-16H,3,10-13,17H2,1-2H3,(H,34,36)(H,35,39)
InChIKeyWMWIDYJPIQKYAM-UHFFFAOYSA-N
XLogP6.73
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.03
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 53340663) is 3-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4cc(Cl)nc5[nH]ccc45)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 3-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is WMWIDYJPIQKYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF3N5O2/c1-3-37-10-12-38(13-11-37)17-20-6-7-21(15-23(20)29(31,32)33)35-28(39)19-5-4-18(2)24(14-19)40-25-16-26(30)36-27-22(25)8-9-34-27/h4-9,14-16H,3,10-13,17H2,1-2H3,(H,34,36)(H,35,39).
What are the key properties of 3-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 572.03 g/mol, XLogP of 6.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 53340663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).