5-[4-(4-acetamidopiperidin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid

C23H22ClFN6O3 — CID 59353511

IUPAC5-[4-(4-acetamidopiperidin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCC(=O)NC1CCN(c2nc(Nc3ccc(F)c(Cl)c3)ncc2-c2cncc(C(=O)O)c2)CC1
InChIInChI=1S/C23H22ClFN6O3/c1-13(32)28-16-4-6-31(7-5-16)21-18(14-8-15(22(33)34)11-26-10-14)12-27-23(30-21)29-17-2-3-20(25)19(24)9-17/h2-3,8-12,16H,4-7H2,1H3,(H,28,32)(H,33,34)(H,27,29,30)
InChIKeyKVGHDDXNYALIAL-UHFFFAOYSA-N
MW484.92 g/mol
LogP3.88
Rot. Bonds6

About 5-[4-(4-acetamidopiperidin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid

5-[4-(4-acetamidopiperidin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59353511) has the molecular formula C23H22ClFN6O3 and a molecular weight of 484.92 g/mol. Its IUPAC name is 5-[4-(4-acetamidopiperidin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(4-acetamidopiperidin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID59353511
Molecular FormulaC23H22ClFN6O3
Molecular Weight484.92 g/mol
Exact Mass484.14
IUPAC Name5-[4-(4-acetamidopiperidin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCC(=O)NC1CCN(c2nc(Nc3ccc(F)c(Cl)c3)ncc2-c2cncc(C(=O)O)c2)CC1
InChIInChI=1S/C23H22ClFN6O3/c1-13(32)28-16-4-6-31(7-5-16)21-18(14-8-15(22(33)34)11-26-10-14)12-27-23(30-21)29-17-2-3-20(25)19(24)9-17/h2-3,8-12,16H,4-7H2,1H3,(H,28,32)(H,33,34)(H,27,29,30)
InChIKeyKVGHDDXNYALIAL-UHFFFAOYSA-N
XLogP3.88
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.92
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-acetamidopiperidin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[4-(4-acetamidopiperidin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59353511) is 5-[4-(4-acetamidopiperidin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-(4-acetamidopiperidin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-(4-acetamidopiperidin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid is CC(=O)NC1CCN(c2nc(Nc3ccc(F)c(Cl)c3)ncc2-c2cncc(C(=O)O)c2)CC1.
What is the InChIKey of 5-[4-(4-acetamidopiperidin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is KVGHDDXNYALIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O3/c1-13(32)28-16-4-6-31(7-5-16)21-18(14-8-15(22(33)34)11-26-10-14)12-27-23(30-21)29-17-2-3-20(25)19(24)9-17/h2-3,8-12,16H,4-7H2,1H3,(H,28,32)(H,33,34)(H,27,29,30).
What are the key properties of 5-[4-(4-acetamidopiperidin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[4-(4-acetamidopiperidin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 484.92 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-acetamidopiperidin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59353511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).