4-amino-5-cyano-6-(3-hydroxyazetidin-1-yl)-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide

C25H28N8O2S — CID 58504107

About 4-amino-5-cyano-6-(3-hydroxyazetidin-1-yl)-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide

4-amino-5-cyano-6-(3-hydroxyazetidin-1-yl)-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide (PubChem CID 58504107) has the molecular formula C25H28N8O2S and a molecular weight of 504.62 g/mol. Its IUPAC name is 4-amino-5-cyano-6-(3-hydroxyazetidin-1-yl)-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-amino-5-cyano-6-(3-hydroxyazetidin-1-yl)-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide
• PubChem CID: 58504107
• Molecular Formula: C25H28N8O2S
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.21
• IUPAC Name: 4-amino-5-cyano-6-(3-hydroxyazetidin-1-yl)-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide
• SMILES: N#Cc1c(N)cc(C(=O)NCC2CCN(Cc3cnc(-c4ccccn4)s3)CC2)nc1N1CC(O)C1
• InChI: InChI=1S/C25H28N8O2S/c26-10-19-20(27)9-22(31-23(19)33-13-17(34)14-33)24(35)29-11-16-4-7-32(8-5-16)15-18-12-30-25(36-18)21-3-1-2-6-28-21/h1-3,6,9,12,16-17,34H,4-5,7-8,11,13-15H2,(H2,27,31)(H,29,35)
• InChIKey: XOGSRESWSOLERU-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 144.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-cyano-6-(3-hydroxyazetidin-1-yl)-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide?

The IUPAC name of 4-amino-5-cyano-6-(3-hydroxyazetidin-1-yl)-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide (CID 58504107) is 4-amino-5-cyano-6-(3-hydroxyazetidin-1-yl)-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide.

What is the SMILES notation for 4-amino-5-cyano-6-(3-hydroxyazetidin-1-yl)-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide?

The canonical SMILES for 4-amino-5-cyano-6-(3-hydroxyazetidin-1-yl)-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide is N#Cc1c(N)cc(C(=O)NCC2CCN(Cc3cnc(-c4ccccn4)s3)CC2)nc1N1CC(O)C1.

What is the InChIKey of 4-amino-5-cyano-6-(3-hydroxyazetidin-1-yl)-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide?

The InChIKey is XOGSRESWSOLERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O2S/c26-10-19-20(27)9-22(31-23(19)33-13-17(34)14-33)24(35)29-11-16-4-7-32(8-5-16)15-18-12-30-25(36-18)21-3-1-2-6-28-21/h1-3,6,9,12,16-17,34H,4-5,7-8,11,13-15H2,(H2,27,31)(H,29,35).

What are the key properties of 4-amino-5-cyano-6-(3-hydroxyazetidin-1-yl)-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide?

4-amino-5-cyano-6-(3-hydroxyazetidin-1-yl)-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide has a molecular weight of 504.62 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-cyano-6-(3-hydroxyazetidin-1-yl)-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 58504107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).