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

C28H28F3N5O2 — CID 71254112

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cccc(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H28F3N5O2/c1-2-35-12-14-36(15-13-35)18-20-6-7-21(17-24(20)28(29,30)31)34-27(37)19-4-3-5-22(16-19)38-25-9-11-33-26-23(25)8-10-32-26/h3-11,16-17H,2,12-15,18H2,1H3,(H,32,33)(H,34,37)
InChIKeyRPDGGTQIKZCYAP-UHFFFAOYSA-N
MW523.56 g/mol
LogP5.76
Rot. Bonds7

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

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide (PubChem CID 71254112) has the molecular formula C28H28F3N5O2 and a molecular weight of 523.56 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide.

Molecular Properties

Compound NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide
PubChem CID71254112
Molecular FormulaC28H28F3N5O2
Molecular Weight523.56 g/mol
Exact Mass523.22
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cccc(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H28F3N5O2/c1-2-35-12-14-36(15-13-35)18-20-6-7-21(17-24(20)28(29,30)31)34-27(37)19-4-3-5-22(16-19)38-25-9-11-33-26-23(25)8-10-32-26/h3-11,16-17H,2,12-15,18H2,1H3,(H,32,33)(H,34,37)
InChIKeyRPDGGTQIKZCYAP-UHFFFAOYSA-N
XLogP5.76
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 55.76
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-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide?
The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide (CID 71254112) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide.
What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide?
The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide is CCN1CCN(Cc2ccc(NC(=O)c3cccc(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide?
The InChIKey is RPDGGTQIKZCYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O2/c1-2-35-12-14-36(15-13-35)18-20-6-7-21(17-24(20)28(29,30)31)34-27(37)19-4-3-5-22(16-19)38-25-9-11-33-26-23(25)8-10-32-26/h3-11,16-17H,2,12-15,18H2,1H3,(H,32,33)(H,34,37).
What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide?
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide has a molecular weight of 523.56 g/mol, XLogP of 5.76, 7 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-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide is sourced from PubChem (CID 71254112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).