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

C29H30F3N5O2 — CID 71254339

IUPAC4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H30F3N5O2/c1-3-36-12-14-37(15-13-36)18-21-6-5-20(16-24(21)29(30,31)32)28(38)35-22-7-4-19(2)26(17-22)39-25-9-11-34-27-23(25)8-10-33-27/h4-11,16-17H,3,12-15,18H2,1-2H3,(H,33,34)(H,35,38)
InChIKeyNEXZHNDSVAUZAG-UHFFFAOYSA-N
MW537.59 g/mol
LogP6.07
Rot. Bonds7

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

4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 71254339) has the molecular formula C29H30F3N5O2 and a molecular weight of 537.59 g/mol. Its IUPAC name is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-3-(trifluoromethyl)benzamide
PubChem CID71254339
Molecular FormulaC29H30F3N5O2
Molecular Weight537.59 g/mol
Exact Mass537.24
IUPAC Name4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H30F3N5O2/c1-3-36-12-14-37(15-13-36)18-21-6-5-20(16-24(21)29(30,31)32)28(38)35-22-7-4-19(2)26(17-22)39-25-9-11-34-27-23(25)8-10-33-27/h4-11,16-17H,3,12-15,18H2,1-2H3,(H,33,34)(H,35,38)
InChIKeyNEXZHNDSVAUZAG-UHFFFAOYSA-N
XLogP6.07
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-3-(trifluoromethyl)benzamide (CID 71254339) is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-3-(trifluoromethyl)benzamide is CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is NEXZHNDSVAUZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O2/c1-3-36-12-14-37(15-13-36)18-21-6-5-20(16-24(21)29(30,31)32)28(38)35-22-7-4-19(2)26(17-22)39-25-9-11-34-27-23(25)8-10-33-27/h4-11,16-17H,3,12-15,18H2,1-2H3,(H,33,34)(H,35,38).
What are the key properties of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-3-(trifluoromethyl)benzamide?
4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 537.59 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 71254339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).