2-[4-[4-[3-methyl-8-(6-methyl-3-pyridinyl)-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-5-carboxylic acid

C33H27F3N8O3 — CID 158574837

IUPAC2-[4-[4-[3-methyl-8-(6-methyl-3-pyridinyl)-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
SMILESCc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCN(c5ncc(C(=O)O)cn5)CC3)c(C(F)(F)F)c2)c(=O)n4C)cn1
InChIInChI=1S/C33H27F3N8O3/c1-19-3-4-21(15-37-19)20-5-7-26-24(13-20)29-28(18-38-26)41(2)32(47)44(29)23-6-8-27(25(14-23)33(34,35)36)42-9-11-43(12-10-42)31-39-16-22(17-40-31)30(45)46/h3-8,13-18H,9-12H2,1-2H3,(H,45,46)
InChIKeyHSNMHDKQUAQALD-UHFFFAOYSA-N
MW640.63 g/mol
LogP5.08
Rot. Bonds5

About 2-[4-[4-[3-methyl-8-(6-methyl-3-pyridinyl)-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-5-carboxylic acid

2-[4-[4-[3-methyl-8-(6-methyl-3-pyridinyl)-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 158574837) has the molecular formula C33H27F3N8O3 and a molecular weight of 640.63 g/mol. Its IUPAC name is 2-[4-[4-[3-methyl-8-(6-methyl-3-pyridinyl)-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[4-[3-methyl-8-(6-methyl-3-pyridinyl)-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
PubChem CID158574837
Molecular FormulaC33H27F3N8O3
Molecular Weight640.63 g/mol
Exact Mass640.22
IUPAC Name2-[4-[4-[3-methyl-8-(6-methyl-3-pyridinyl)-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
SMILESCc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCN(c5ncc(C(=O)O)cn5)CC3)c(C(F)(F)F)c2)c(=O)n4C)cn1
InChIInChI=1S/C33H27F3N8O3/c1-19-3-4-21(15-37-19)20-5-7-26-24(13-20)29-28(18-38-26)41(2)32(47)44(29)23-6-8-27(25(14-23)33(34,35)36)42-9-11-43(12-10-42)31-39-16-22(17-40-31)30(45)46/h3-8,13-18H,9-12H2,1-2H3,(H,45,46)
InChIKeyHSNMHDKQUAQALD-UHFFFAOYSA-N
XLogP5.08
TPSA122.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.63
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-methyl-8-(6-methyl-3-pyridinyl)-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[4-[4-[3-methyl-8-(6-methyl-3-pyridinyl)-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-5-carboxylic acid (CID 158574837) is 2-[4-[4-[3-methyl-8-(6-methyl-3-pyridinyl)-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[4-[4-[3-methyl-8-(6-methyl-3-pyridinyl)-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[4-[4-[3-methyl-8-(6-methyl-3-pyridinyl)-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-5-carboxylic acid is Cc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCN(c5ncc(C(=O)O)cn5)CC3)c(C(F)(F)F)c2)c(=O)n4C)cn1.
What is the InChIKey of 2-[4-[4-[3-methyl-8-(6-methyl-3-pyridinyl)-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is HSNMHDKQUAQALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F3N8O3/c1-19-3-4-21(15-37-19)20-5-7-26-24(13-20)29-28(18-38-26)41(2)32(47)44(29)23-6-8-27(25(14-23)33(34,35)36)42-9-11-43(12-10-42)31-39-16-22(17-40-31)30(45)46/h3-8,13-18H,9-12H2,1-2H3,(H,45,46).
What are the key properties of 2-[4-[4-[3-methyl-8-(6-methyl-3-pyridinyl)-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?
2-[4-[4-[3-methyl-8-(6-methyl-3-pyridinyl)-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 640.63 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-methyl-8-(6-methyl-3-pyridinyl)-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 158574837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).