3-amino-N-[5-[(3S)-3-(aminomethyl)piperidin-1-yl]-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyridine-2-carboxamide

C22H26FN7O — CID 53482485

About 3-amino-N-[5-[(3S)-3-(aminomethyl)piperidin-1-yl]-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyridine-2-carboxamide

3-amino-N-[5-[(3S)-3-(aminomethyl)piperidin-1-yl]-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyridine-2-carboxamide (PubChem CID 53482485) has the molecular formula C22H26FN7O and a molecular weight of 423.50 g/mol. Its IUPAC name is 3-amino-N-[5-[(3S)-3-(aminomethyl)piperidin-1-yl]-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[5-[(3S)-3-(aminomethyl)piperidin-1-yl]-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyridine-2-carboxamide
• PubChem CID: 53482485
• Molecular Formula: C22H26FN7O
• Molecular Weight: 423.50 g/mol
• Exact Mass: 423.22
• IUPAC Name: 3-amino-N-[5-[(3S)-3-(aminomethyl)piperidin-1-yl]-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyridine-2-carboxamide
• SMILES: Cn1ncc(NC(=O)c2nc(-c3ccccc3F)ccc2N)c1N1CCC[C@@H](CN)C1
• InChI: InChI=1S/C22H26FN7O/c1-29-22(30-10-4-5-14(11-24)13-30)19(12-26-29)28-21(31)20-17(25)8-9-18(27-20)15-6-2-3-7-16(15)23/h2-3,6-9,12,14H,4-5,10-11,13,24-25H2,1H3,(H,28,31)/t14-/m0/s1
• InChIKey: VJXUXTWQBIILQL-AWEZNQCLSA-N
• XLogP: 2.63
• TPSA: 115.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.50
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[5-[(3S)-3-(aminomethyl)piperidin-1-yl]-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyridine-2-carboxamide?

The IUPAC name of 3-amino-N-[5-[(3S)-3-(aminomethyl)piperidin-1-yl]-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyridine-2-carboxamide (CID 53482485) is 3-amino-N-[5-[(3S)-3-(aminomethyl)piperidin-1-yl]-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyridine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[5-[(3S)-3-(aminomethyl)piperidin-1-yl]-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyridine-2-carboxamide?

The canonical SMILES for 3-amino-N-[5-[(3S)-3-(aminomethyl)piperidin-1-yl]-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyridine-2-carboxamide is Cn1ncc(NC(=O)c2nc(-c3ccccc3F)ccc2N)c1N1CCC[C@@H](CN)C1.

What is the InChIKey of 3-amino-N-[5-[(3S)-3-(aminomethyl)piperidin-1-yl]-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyridine-2-carboxamide?

The InChIKey is VJXUXTWQBIILQL-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H26FN7O/c1-29-22(30-10-4-5-14(11-24)13-30)19(12-26-29)28-21(31)20-17(25)8-9-18(27-20)15-6-2-3-7-16(15)23/h2-3,6-9,12,14H,4-5,10-11,13,24-25H2,1H3,(H,28,31)/t14-/m0/s1.

What are the key properties of 3-amino-N-[5-[(3S)-3-(aminomethyl)piperidin-1-yl]-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyridine-2-carboxamide?

3-amino-N-[5-[(3S)-3-(aminomethyl)piperidin-1-yl]-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyridine-2-carboxamide has a molecular weight of 423.50 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[5-[(3S)-3-(aminomethyl)piperidin-1-yl]-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyridine-2-carboxamide is sourced from PubChem (CID 53482485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).