3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C58H54F6N12O2 — CID 87616950

IUPAC3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2[nH]cnc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2[nH]cnc12
InChIInChI=1S/2C29H27F3N6O/c2*1-19-3-4-21(13-20(19)5-6-22-15-33-16-26-27(22)35-18-34-26)28(39)36-24-8-7-23(25(14-24)29(30,31)32)17-38-11-9-37(2)10-12-38/h2*3-4,7-8,13-16,18H,9-12,17H2,1-2H3,(H,34,35)(H,36,39)
InChIKeyUTJZNSNYCYYALQ-UHFFFAOYSA-N
MW1065.14 g/mol
LogP9.37
Rot. Bonds8

About 3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 87616950) has the molecular formula C58H54F6N12O2 and a molecular weight of 1065.14 g/mol. Its IUPAC name is 3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID87616950
Molecular FormulaC58H54F6N12O2
Molecular Weight1065.14 g/mol
Exact Mass1064.44
IUPAC Name3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2[nH]cnc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2[nH]cnc12
InChIInChI=1S/2C29H27F3N6O/c2*1-19-3-4-21(13-20(19)5-6-22-15-33-16-26-27(22)35-18-34-26)28(39)36-24-8-7-23(25(14-24)29(30,31)32)17-38-11-9-37(2)10-12-38/h2*3-4,7-8,13-16,18H,9-12,17H2,1-2H3,(H,34,35)(H,36,39)
InChIKeyUTJZNSNYCYYALQ-UHFFFAOYSA-N
XLogP9.37
TPSA154.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.14
LogP ≤ 59.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 87616950) is 3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2[nH]cnc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2[nH]cnc12.
What is the InChIKey of 3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is UTJZNSNYCYYALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H27F3N6O/c2*1-19-3-4-21(13-20(19)5-6-22-15-33-16-26-27(22)35-18-34-26)28(39)36-24-8-7-23(25(14-24)29(30,31)32)17-38-11-9-37(2)10-12-38/h2*3-4,7-8,13-16,18H,9-12,17H2,1-2H3,(H,34,35)(H,36,39).
What are the key properties of 3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 1065.14 g/mol, XLogP of 9.37, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 87616950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).