4-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N,N-dimethylpiperazine-1-carboxamide

C25H28F3N7O2 — CID 67100950

IUPAC4-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(CCCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C25H28F3N7O2/c1-32(2)24(36)35-10-8-34(9-11-35)7-4-12-37-22-6-5-17(13-18(22)25(26,27)28)19-14-21-23(20(15-29)31-19)30-16-33(21)3/h5-6,13-14,16H,4,7-12H2,1-3H3
InChIKeyQZCBHYHYNGOPIU-UHFFFAOYSA-N
MW515.54 g/mol
LogP3.59
Rot. Bonds6

About 4-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N,N-dimethylpiperazine-1-carboxamide

4-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 67100950) has the molecular formula C25H28F3N7O2 and a molecular weight of 515.54 g/mol. Its IUPAC name is 4-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N,N-dimethylpiperazine-1-carboxamide
PubChem CID67100950
Molecular FormulaC25H28F3N7O2
Molecular Weight515.54 g/mol
Exact Mass515.23
IUPAC Name4-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(CCCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C25H28F3N7O2/c1-32(2)24(36)35-10-8-34(9-11-35)7-4-12-37-22-6-5-17(13-18(22)25(26,27)28)19-14-21-23(20(15-29)31-19)30-16-33(21)3/h5-6,13-14,16H,4,7-12H2,1-3H3
InChIKeyQZCBHYHYNGOPIU-UHFFFAOYSA-N
XLogP3.59
TPSA90.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N,N-dimethylpiperazine-1-carboxamide (CID 67100950) is 4-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N,N-dimethylpiperazine-1-carboxamide is CN(C)C(=O)N1CCN(CCCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is QZCBHYHYNGOPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O2/c1-32(2)24(36)35-10-8-34(9-11-35)7-4-12-37-22-6-5-17(13-18(22)25(26,27)28)19-14-21-23(20(15-29)31-19)30-16-33(21)3/h5-6,13-14,16H,4,7-12H2,1-3H3.
What are the key properties of 4-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N,N-dimethylpiperazine-1-carboxamide?
4-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 515.54 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 67100950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).