[4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazin-1-yl]-[5-(phthalazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]methanone

C27H22F3N7O — CID 154005567

IUPAC[4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazin-1-yl]-[5-(phthalazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(Cc2nncc3ccccc23)ccc1C(F)(F)F)N1CCN(c2ccc3[nH]cnc3n2)CC1
InChIInChI=1S/C27H22F3N7O/c28-27(29,30)21-6-5-17(14-23-19-4-2-1-3-18(19)15-33-35-23)13-20(21)26(38)37-11-9-36(10-12-37)24-8-7-22-25(34-24)32-16-31-22/h1-8,13,15-16H,9-12,14H2,(H,31,32,34)
InChIKeyXMPXRMIXIZVIQU-UHFFFAOYSA-N
MW517.52 g/mol
LogP4.47
Rot. Bonds4

About [4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazin-1-yl]-[5-(phthalazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]methanone

[4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazin-1-yl]-[5-(phthalazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]methanone (PubChem CID 154005567) has the molecular formula C27H22F3N7O and a molecular weight of 517.52 g/mol. Its IUPAC name is [4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazin-1-yl]-[5-(phthalazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazin-1-yl]-[5-(phthalazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]methanone
PubChem CID154005567
Molecular FormulaC27H22F3N7O
Molecular Weight517.52 g/mol
Exact Mass517.18
IUPAC Name[4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazin-1-yl]-[5-(phthalazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(Cc2nncc3ccccc23)ccc1C(F)(F)F)N1CCN(c2ccc3[nH]cnc3n2)CC1
InChIInChI=1S/C27H22F3N7O/c28-27(29,30)21-6-5-17(14-23-19-4-2-1-3-18(19)15-33-35-23)13-20(21)26(38)37-11-9-36(10-12-37)24-8-7-22-25(34-24)32-16-31-22/h1-8,13,15-16H,9-12,14H2,(H,31,32,34)
InChIKeyXMPXRMIXIZVIQU-UHFFFAOYSA-N
XLogP4.47
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.52
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazin-1-yl]-[5-(phthalazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazin-1-yl]-[5-(phthalazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazin-1-yl]-[5-(phthalazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]methanone (CID 154005567) is [4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazin-1-yl]-[5-(phthalazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazin-1-yl]-[5-(phthalazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazin-1-yl]-[5-(phthalazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]methanone is O=C(c1cc(Cc2nncc3ccccc23)ccc1C(F)(F)F)N1CCN(c2ccc3[nH]cnc3n2)CC1.
What is the InChIKey of [4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazin-1-yl]-[5-(phthalazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]methanone?
The InChIKey is XMPXRMIXIZVIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N7O/c28-27(29,30)21-6-5-17(14-23-19-4-2-1-3-18(19)15-33-35-23)13-20(21)26(38)37-11-9-36(10-12-37)24-8-7-22-25(34-24)32-16-31-22/h1-8,13,15-16H,9-12,14H2,(H,31,32,34).
What are the key properties of [4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazin-1-yl]-[5-(phthalazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]methanone?
[4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazin-1-yl]-[5-(phthalazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]methanone has a molecular weight of 517.52 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazin-1-yl]-[5-(phthalazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 154005567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).