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

C31H34F3N5O3 — CID 177372778

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

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methoxy]-4-methylbenzamide (PubChem CID 177372778) has the molecular formula C31H34F3N5O3 and a molecular weight of 581.64 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methoxy]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methoxy]-4-methylbenzamide
• PubChem CID: 177372778
• Molecular Formula: C31H34F3N5O3
• Molecular Weight: 581.64 g/mol
• Exact Mass: 581.26
• IUPAC Name: N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methoxy]-4-methylbenzamide
• SMILES: CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(OCc4cnc5[nH]ccc5c4OC)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C31H34F3N5O3/c1-4-38-11-13-39(14-12-38)18-22-7-8-24(16-26(22)31(32,33)34)37-30(40)21-6-5-20(2)27(15-21)42-19-23-17-36-29-25(9-10-35-29)28(23)41-3/h5-10,15-17H,4,11-14,18-19H2,1-3H3,(H,35,36)(H,37,40)
• InChIKey: PCFQERXLBAHWRY-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 82.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.64
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methoxy]-4-methylbenzamide?

The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methoxy]-4-methylbenzamide (CID 177372778) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methoxy]-4-methylbenzamide.

What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methoxy]-4-methylbenzamide?

The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methoxy]-4-methylbenzamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(OCc4cnc5[nH]ccc5c4OC)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methoxy]-4-methylbenzamide?

The InChIKey is PCFQERXLBAHWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O3/c1-4-38-11-13-39(14-12-38)18-22-7-8-24(16-26(22)31(32,33)34)37-30(40)21-6-5-20(2)27(15-21)42-19-23-17-36-29-25(9-10-35-29)28(23)41-3/h5-10,15-17H,4,11-14,18-19H2,1-3H3,(H,35,36)(H,37,40).

What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methoxy]-4-methylbenzamide?

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methoxy]-4-methylbenzamide has a molecular weight of 581.64 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methoxy]-4-methylbenzamide is sourced from PubChem (CID 177372778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).