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

C28H28ClF3N6O — CID 11993677

IUPAC2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
SMILESCCN1CCN(Cc2ccc(NC(=O)Cc3ccc(-n4cnc5cccnc54)cc3Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H28ClF3N6O/c1-2-36-10-12-37(13-11-36)17-20-5-7-21(15-23(20)28(30,31)32)35-26(39)14-19-6-8-22(16-24(19)29)38-18-34-25-4-3-9-33-27(25)38/h3-9,15-16,18H,2,10-14,17H2,1H3,(H,35,39)
InChIKeySVMSILNZKUNBRK-UHFFFAOYSA-N
MW557.02 g/mol
LogP5.41
Rot. Bonds7

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

2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 11993677) has the molecular formula C28H28ClF3N6O and a molecular weight of 557.02 g/mol. Its IUPAC name is 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
PubChem CID11993677
Molecular FormulaC28H28ClF3N6O
Molecular Weight557.02 g/mol
Exact Mass556.20
IUPAC Name2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
SMILESCCN1CCN(Cc2ccc(NC(=O)Cc3ccc(-n4cnc5cccnc54)cc3Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H28ClF3N6O/c1-2-36-10-12-37(13-11-36)17-20-5-7-21(15-23(20)28(30,31)32)35-26(39)14-19-6-8-22(16-24(19)29)38-18-34-25-4-3-9-33-27(25)38/h3-9,15-16,18H,2,10-14,17H2,1H3,(H,35,39)
InChIKeySVMSILNZKUNBRK-UHFFFAOYSA-N
XLogP5.41
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.02
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (CID 11993677) is 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is CCN1CCN(Cc2ccc(NC(=O)Cc3ccc(-n4cnc5cccnc54)cc3Cl)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is SVMSILNZKUNBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N6O/c1-2-36-10-12-37(13-11-36)17-20-5-7-21(15-23(20)28(30,31)32)35-26(39)14-19-6-8-22(16-24(19)29)38-18-34-25-4-3-9-33-27(25)38/h3-9,15-16,18H,2,10-14,17H2,1H3,(H,35,39).
What are the key properties of 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 557.02 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 11993677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).