5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid

C25H25Cl2FN6O2 — CID 11548267

IUPAC5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESCC1CCCN1c1nc(-c2ccc(F)c(Cl)c2)cc(N2CCN(c3ncc(C(=O)O)cc3Cl)CC2)n1
InChIInChI=1S/C25H25Cl2FN6O2/c1-15-3-2-6-34(15)25-30-21(16-4-5-20(28)18(26)11-16)13-22(31-25)32-7-9-33(10-8-32)23-19(27)12-17(14-29-23)24(35)36/h4-5,11-15H,2-3,6-10H2,1H3,(H,35,36)
InChIKeyIRKLLWBUTZJJPB-UHFFFAOYSA-N
MW531.42 g/mol
LogP5.00
Rot. Bonds5

About 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid

5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 11548267) has the molecular formula C25H25Cl2FN6O2 and a molecular weight of 531.42 g/mol. Its IUPAC name is 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID11548267
Molecular FormulaC25H25Cl2FN6O2
Molecular Weight531.42 g/mol
Exact Mass530.14
IUPAC Name5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESCC1CCCN1c1nc(-c2ccc(F)c(Cl)c2)cc(N2CCN(c3ncc(C(=O)O)cc3Cl)CC2)n1
InChIInChI=1S/C25H25Cl2FN6O2/c1-15-3-2-6-34(15)25-30-21(16-4-5-20(28)18(26)11-16)13-22(31-25)32-7-9-33(10-8-32)23-19(27)12-17(14-29-23)24(35)36/h4-5,11-15H,2-3,6-10H2,1H3,(H,35,36)
InChIKeyIRKLLWBUTZJJPB-UHFFFAOYSA-N
XLogP5.00
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.42
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid (CID 11548267) is 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid is CC1CCCN1c1nc(-c2ccc(F)c(Cl)c2)cc(N2CCN(c3ncc(C(=O)O)cc3Cl)CC2)n1.
What is the InChIKey of 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is IRKLLWBUTZJJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2FN6O2/c1-15-3-2-6-34(15)25-30-21(16-4-5-20(28)18(26)11-16)13-22(31-25)32-7-9-33(10-8-32)23-19(27)12-17(14-29-23)24(35)36/h4-5,11-15H,2-3,6-10H2,1H3,(H,35,36).
What are the key properties of 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid?
5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 531.42 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 11548267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).