4-[4-carbamoyl-3-[(5-fluoro-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid

C17H18FN7O3 — CID 90331998

About 4-[4-carbamoyl-3-[(5-fluoro-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid

4-[4-carbamoyl-3-[(5-fluoro-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid (PubChem CID 90331998) has the molecular formula C17H18FN7O3 and a molecular weight of 387.38 g/mol. Its IUPAC name is 4-[4-carbamoyl-3-[(5-fluoro-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-carbamoyl-3-[(5-fluoro-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid
• PubChem CID: 90331998
• Molecular Formula: C17H18FN7O3
• Molecular Weight: 387.38 g/mol
• Exact Mass: 387.15
• IUPAC Name: 4-[4-carbamoyl-3-[(5-fluoro-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid
• SMILES: N#CCC1(n2cc(C(N)=O)c(Nc3cncc(F)c3)n2)CCN(C(=O)O)CC1
• InChI: InChI=1S/C17H18FN7O3/c18-11-7-12(9-21-8-11)22-15-13(14(20)26)10-25(23-15)17(1-4-19)2-5-24(6-3-17)16(27)28/h7-10H,1-3,5-6H2,(H2,20,26)(H,22,23)(H,27,28)
• InChIKey: AQKYBANJEYQRLW-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 150.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.38
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-carbamoyl-3-[(5-fluoro-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid?

The IUPAC name of 4-[4-carbamoyl-3-[(5-fluoro-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid (CID 90331998) is 4-[4-carbamoyl-3-[(5-fluoro-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[4-carbamoyl-3-[(5-fluoro-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid?

The canonical SMILES for 4-[4-carbamoyl-3-[(5-fluoro-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid is N#CCC1(n2cc(C(N)=O)c(Nc3cncc(F)c3)n2)CCN(C(=O)O)CC1.

What is the InChIKey of 4-[4-carbamoyl-3-[(5-fluoro-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid?

The InChIKey is AQKYBANJEYQRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN7O3/c18-11-7-12(9-21-8-11)22-15-13(14(20)26)10-25(23-15)17(1-4-19)2-5-24(6-3-17)16(27)28/h7-10H,1-3,5-6H2,(H2,20,26)(H,22,23)(H,27,28).

What are the key properties of 4-[4-carbamoyl-3-[(5-fluoro-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid?

4-[4-carbamoyl-3-[(5-fluoro-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid has a molecular weight of 387.38 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-carbamoyl-3-[(5-fluoro-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 90331998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).