5-chloro-6-[4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid

C25H26ClFN6O2 — CID 66838827

IUPAC5-chloro-6-[4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
SMILESCC1CN(c2ncc(C(=O)O)cc2Cl)CCN1c1cc(-c2ccc(F)cc2)nc(N2CCCC2)n1
InChIInChI=1S/C25H26ClFN6O2/c1-16-15-32(23-20(26)12-18(14-28-23)24(34)35)10-11-33(16)22-13-21(17-4-6-19(27)7-5-17)29-25(30-22)31-8-2-3-9-31/h4-7,12-14,16H,2-3,8-11,15H2,1H3,(H,34,35)
InChIKeyYNERXZLUNPCRIA-UHFFFAOYSA-N
MW496.97 g/mol
LogP4.34
Rot. Bonds5

About 5-chloro-6-[4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid

5-chloro-6-[4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 66838827) has the molecular formula C25H26ClFN6O2 and a molecular weight of 496.97 g/mol. Its IUPAC name is 5-chloro-6-[4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-[4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID66838827
Molecular FormulaC25H26ClFN6O2
Molecular Weight496.97 g/mol
Exact Mass496.18
IUPAC Name5-chloro-6-[4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
SMILESCC1CN(c2ncc(C(=O)O)cc2Cl)CCN1c1cc(-c2ccc(F)cc2)nc(N2CCCC2)n1
InChIInChI=1S/C25H26ClFN6O2/c1-16-15-32(23-20(26)12-18(14-28-23)24(34)35)10-11-33(16)22-13-21(17-4-6-19(27)7-5-17)29-25(30-22)31-8-2-3-9-31/h4-7,12-14,16H,2-3,8-11,15H2,1H3,(H,34,35)
InChIKeyYNERXZLUNPCRIA-UHFFFAOYSA-N
XLogP4.34
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 54.34
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-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-[4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid (CID 66838827) is 5-chloro-6-[4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-[4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-[4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid is CC1CN(c2ncc(C(=O)O)cc2Cl)CCN1c1cc(-c2ccc(F)cc2)nc(N2CCCC2)n1.
What is the InChIKey of 5-chloro-6-[4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is YNERXZLUNPCRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O2/c1-16-15-32(23-20(26)12-18(14-28-23)24(34)35)10-11-33(16)22-13-21(17-4-6-19(27)7-5-17)29-25(30-22)31-8-2-3-9-31/h4-7,12-14,16H,2-3,8-11,15H2,1H3,(H,34,35).
What are the key properties of 5-chloro-6-[4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid?
5-chloro-6-[4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 496.97 g/mol, XLogP of 4.34, 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-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 66838827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).