N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)acetamide

C28H29F3N6O — CID 11993479

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)acetamide
SMILESCCN1CCN(Cc2ccc(NC(=O)Cc3ccc(-n4cnc5cccnc54)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H29F3N6O/c1-2-35-12-14-36(15-13-35)18-21-7-8-22(17-24(21)28(29,30)31)34-26(38)16-20-5-9-23(10-6-20)37-19-33-25-4-3-11-32-27(25)37/h3-11,17,19H,2,12-16,18H2,1H3,(H,34,38)
InChIKeyIIOLLPPQXGGZIV-UHFFFAOYSA-N
MW522.58 g/mol
LogP4.76
Rot. Bonds7

About N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)acetamide

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)acetamide (PubChem CID 11993479) has the molecular formula C28H29F3N6O and a molecular weight of 522.58 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)acetamide
PubChem CID11993479
Molecular FormulaC28H29F3N6O
Molecular Weight522.58 g/mol
Exact Mass522.24
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)acetamide
SMILESCCN1CCN(Cc2ccc(NC(=O)Cc3ccc(-n4cnc5cccnc54)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H29F3N6O/c1-2-35-12-14-36(15-13-35)18-21-7-8-22(17-24(21)28(29,30)31)34-26(38)16-20-5-9-23(10-6-20)37-19-33-25-4-3-11-32-27(25)37/h3-11,17,19H,2,12-16,18H2,1H3,(H,34,38)
InChIKeyIIOLLPPQXGGZIV-UHFFFAOYSA-N
XLogP4.76
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)acetamide?
The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)acetamide (CID 11993479) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)acetamide.
What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)acetamide?
The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)acetamide is CCN1CCN(Cc2ccc(NC(=O)Cc3ccc(-n4cnc5cccnc54)cc3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)acetamide?
The InChIKey is IIOLLPPQXGGZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O/c1-2-35-12-14-36(15-13-35)18-21-7-8-22(17-24(21)28(29,30)31)34-26(38)16-20-5-9-23(10-6-20)37-19-33-25-4-3-11-32-27(25)37/h3-11,17,19H,2,12-16,18H2,1H3,(H,34,38).
What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)acetamide?
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)acetamide has a molecular weight of 522.58 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 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]-2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)acetamide is sourced from PubChem (CID 11993479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).