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N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]benzamide

C31H34F3N5O2 — CID 177372784

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]benzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cccc(CCc4cnc5[nH]ccc5c4OC)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H34F3N5O2/c1-3-38-13-15-39(16-14-38)20-24-9-10-25(18-27(24)31(32,33)34)37-30(40)22-6-4-5-21(17-22)7-8-23-19-36-29-26(11-12-35-29)28(23)41-2/h4-6,9-12,17-19H,3,7-8,13-16,20H2,1-2H3,(H,35,36)(H,37,40)
InChIKeyKIKWQMYBPTZHDS-UHFFFAOYSA-N
MW565.64 g/mol
LogP5.77
Rot. Bonds9

About N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]benzamide

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]benzamide (PubChem CID 177372784) has the molecular formula C31H34F3N5O2 and a molecular weight of 565.64 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]benzamide.

Molecular Properties

Compound NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]benzamide
PubChem CID177372784
Molecular FormulaC31H34F3N5O2
Molecular Weight565.64 g/mol
Exact Mass565.27
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]benzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cccc(CCc4cnc5[nH]ccc5c4OC)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H34F3N5O2/c1-3-38-13-15-39(16-14-38)20-24-9-10-25(18-27(24)31(32,33)34)37-30(40)22-6-4-5-21(17-22)7-8-23-19-36-29-26(11-12-35-29)28(23)41-2/h4-6,9-12,17-19H,3,7-8,13-16,20H2,1-2H3,(H,35,36)(H,37,40)
InChIKeyKIKWQMYBPTZHDS-UHFFFAOYSA-N
XLogP5.77
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.64
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]benzamide?
The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]benzamide (CID 177372784) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]benzamide.
What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]benzamide?
The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]benzamide is CCN1CCN(Cc2ccc(NC(=O)c3cccc(CCc4cnc5[nH]ccc5c4OC)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]benzamide?
The InChIKey is KIKWQMYBPTZHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O2/c1-3-38-13-15-39(16-14-38)20-24-9-10-25(18-27(24)31(32,33)34)37-30(40)22-6-4-5-21(17-22)7-8-23-19-36-29-26(11-12-35-29)28(23)41-2/h4-6,9-12,17-19H,3,7-8,13-16,20H2,1-2H3,(H,35,36)(H,37,40).
What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]benzamide?
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]benzamide has a molecular weight of 565.64 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]benzamide is sourced from PubChem (CID 177372784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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