2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid

C24H28FN5O4 — CID 83289272

IUPAC2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid
SMILESNC(=O)C1(N2CCCCC2)CCN(c2ncc(NC(=O)c3ccccc3F)cc2C(=O)O)CC1
InChIInChI=1S/C24H28FN5O4/c25-19-7-3-2-6-17(19)21(31)28-16-14-18(22(32)33)20(27-15-16)29-12-8-24(9-13-29,23(26)34)30-10-4-1-5-11-30/h2-3,6-7,14-15H,1,4-5,8-13H2,(H2,26,34)(H,28,31)(H,32,33)
InChIKeyKHOVERJIFSKRMN-UHFFFAOYSA-N
MW469.52 g/mol
LogP2.48
Rot. Bonds6

About 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid

2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid (PubChem CID 83289272) has the molecular formula C24H28FN5O4 and a molecular weight of 469.52 g/mol. Its IUPAC name is 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid
PubChem CID83289272
Molecular FormulaC24H28FN5O4
Molecular Weight469.52 g/mol
Exact Mass469.21
IUPAC Name2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid
SMILESNC(=O)C1(N2CCCCC2)CCN(c2ncc(NC(=O)c3ccccc3F)cc2C(=O)O)CC1
InChIInChI=1S/C24H28FN5O4/c25-19-7-3-2-6-17(19)21(31)28-16-14-18(22(32)33)20(27-15-16)29-12-8-24(9-13-29,23(26)34)30-10-4-1-5-11-30/h2-3,6-7,14-15H,1,4-5,8-13H2,(H2,26,34)(H,28,31)(H,32,33)
InChIKeyKHOVERJIFSKRMN-UHFFFAOYSA-N
XLogP2.48
TPSA128.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid (CID 83289272) is 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid is NC(=O)C1(N2CCCCC2)CCN(c2ncc(NC(=O)c3ccccc3F)cc2C(=O)O)CC1.
What is the InChIKey of 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid?
The InChIKey is KHOVERJIFSKRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O4/c25-19-7-3-2-6-17(19)21(31)28-16-14-18(22(32)33)20(27-15-16)29-12-8-24(9-13-29,23(26)34)30-10-4-1-5-11-30/h2-3,6-7,14-15H,1,4-5,8-13H2,(H2,26,34)(H,28,31)(H,32,33).
What are the key properties of 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid?
2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid has a molecular weight of 469.52 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 83289272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).