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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

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

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methoxy]-4-methylbenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(OCc4cnc5[nH]ccc5c4OC)c3)cc2C(F)(F)F)CC1
InChIInChI=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)
InChIKeyPCFQERXLBAHWRY-UHFFFAOYSA-N
MW581.64 g/mol
LogP5.87
Rot. Bonds9

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 NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methoxy]-4-methylbenzamide
PubChem CID177372778
Molecular FormulaC31H34F3N5O3
Molecular Weight581.64 g/mol
Exact Mass581.26
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methoxy]-4-methylbenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(OCc4cnc5[nH]ccc5c4OC)c3)cc2C(F)(F)F)CC1
InChIInChI=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)
InChIKeyPCFQERXLBAHWRY-UHFFFAOYSA-N
XLogP5.87
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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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).

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