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

C25H31FN4O3 — CID 53094371

IUPAC5-[(2-fluorobenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(Nc1cnc(N2CCC(CCN3CCCCC3)CC2)c(C(=O)O)c1)c1ccccc1F
InChIInChI=1S/C25H31FN4O3/c26-22-7-3-2-6-20(22)24(31)28-19-16-21(25(32)33)23(27-17-19)30-14-9-18(10-15-30)8-13-29-11-4-1-5-12-29/h2-3,6-7,16-18H,1,4-5,8-15H2,(H,28,31)(H,32,33)
InChIKeyODEBOFVEMNNKKR-UHFFFAOYSA-N
MW454.55 g/mol
LogP4.26
Rot. Bonds7

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

5-[(2-fluorobenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 53094371) has the molecular formula C25H31FN4O3 and a molecular weight of 454.55 g/mol. Its IUPAC name is 5-[(2-fluorobenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-fluorobenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridine-3-carboxylic acid
PubChem CID53094371
Molecular FormulaC25H31FN4O3
Molecular Weight454.55 g/mol
Exact Mass454.24
IUPAC Name5-[(2-fluorobenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(Nc1cnc(N2CCC(CCN3CCCCC3)CC2)c(C(=O)O)c1)c1ccccc1F
InChIInChI=1S/C25H31FN4O3/c26-22-7-3-2-6-20(22)24(31)28-19-16-21(25(32)33)23(27-17-19)30-14-9-18(10-15-30)8-13-29-11-4-1-5-12-29/h2-3,6-7,16-18H,1,4-5,8-15H2,(H,28,31)(H,32,33)
InChIKeyODEBOFVEMNNKKR-UHFFFAOYSA-N
XLogP4.26
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorobenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[(2-fluorobenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridine-3-carboxylic acid (CID 53094371) is 5-[(2-fluorobenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[(2-fluorobenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[(2-fluorobenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridine-3-carboxylic acid is O=C(Nc1cnc(N2CCC(CCN3CCCCC3)CC2)c(C(=O)O)c1)c1ccccc1F.
What is the InChIKey of 5-[(2-fluorobenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is ODEBOFVEMNNKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O3/c26-22-7-3-2-6-20(22)24(31)28-19-16-21(25(32)33)23(27-17-19)30-14-9-18(10-15-30)8-13-29-11-4-1-5-12-29/h2-3,6-7,16-18H,1,4-5,8-15H2,(H,28,31)(H,32,33).
What are the key properties of 5-[(2-fluorobenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridine-3-carboxylic acid?
5-[(2-fluorobenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 454.55 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorobenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 53094371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).