N-[1-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-c]pyridin-4-yl]benzamide

C35H34F3N7O2 — CID 53361439

About N-[1-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-c]pyridin-4-yl]benzamide

N-[1-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-c]pyridin-4-yl]benzamide (PubChem CID 53361439) has the molecular formula C35H34F3N7O2 and a molecular weight of 641.70 g/mol. Its IUPAC name is N-[1-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-c]pyridin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-c]pyridin-4-yl]benzamide
• PubChem CID: 53361439
• Molecular Formula: C35H34F3N7O2
• Molecular Weight: 641.70 g/mol
• Exact Mass: 641.27
• IUPAC Name: N-[1-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-c]pyridin-4-yl]benzamide
• SMILES: CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(-n4ccc5c(NC(=O)c6ccccc6)nccc54)cc3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C35H34F3N7O2/c1-2-43-18-20-44(21-19-43)23-25-8-9-27(22-30(25)35(36,37)38)41-34(47)40-26-10-12-28(13-11-26)45-17-15-29-31(45)14-16-39-32(29)42-33(46)24-6-4-3-5-7-24/h3-17,22H,2,18-21,23H2,1H3,(H,39,42,46)(H2,40,41,47)
• InChIKey: HDLRMBIQCXLNSV-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 94.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.70
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-c]pyridin-4-yl]benzamide?

The IUPAC name of N-[1-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-c]pyridin-4-yl]benzamide (CID 53361439) is N-[1-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-c]pyridin-4-yl]benzamide.

What is the SMILES notation for N-[1-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-c]pyridin-4-yl]benzamide?

The canonical SMILES for N-[1-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-c]pyridin-4-yl]benzamide is CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(-n4ccc5c(NC(=O)c6ccccc6)nccc54)cc3)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[1-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-c]pyridin-4-yl]benzamide?

The InChIKey is HDLRMBIQCXLNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N7O2/c1-2-43-18-20-44(21-19-43)23-25-8-9-27(22-30(25)35(36,37)38)41-34(47)40-26-10-12-28(13-11-26)45-17-15-29-31(45)14-16-39-32(29)42-33(46)24-6-4-3-5-7-24/h3-17,22H,2,18-21,23H2,1H3,(H,39,42,46)(H2,40,41,47).

What are the key properties of N-[1-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-c]pyridin-4-yl]benzamide?

N-[1-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-c]pyridin-4-yl]benzamide has a molecular weight of 641.70 g/mol, XLogP of 7.08, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-c]pyridin-4-yl]benzamide is sourced from PubChem (CID 53361439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).