5-amino-N-[5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,5-dimethyl-3-pyridinyl)-1,3-thiazole-4-carboxamide

C21H27FN8OS — CID 74983266

About 5-amino-N-[5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,5-dimethyl-3-pyridinyl)-1,3-thiazole-4-carboxamide

5-amino-N-[5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,5-dimethyl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 74983266) has the molecular formula C21H27FN8OS and a molecular weight of 458.57 g/mol. Its IUPAC name is 5-amino-N-[5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,5-dimethyl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,5-dimethyl-3-pyridinyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 74983266
• Molecular Formula: C21H27FN8OS
• Molecular Weight: 458.57 g/mol
• Exact Mass: 458.20
• IUPAC Name: 5-amino-N-[5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,5-dimethyl-3-pyridinyl)-1,3-thiazole-4-carboxamide
• SMILES: Cc1cnc(C)c(-c2nc(C(=O)Nc3cnn(C)c3N3CC[C@@H](N)[C@H](F)CC3)c(N)s2)c1
• InChI: InChI=1S/C21H27FN8OS/c1-11-8-13(12(2)25-9-11)20-28-17(18(24)32-20)19(31)27-16-10-26-29(3)21(16)30-6-4-14(22)15(23)5-7-30/h8-10,14-15H,4-7,23-24H2,1-3H3,(H,27,31)/t14-,15-/m1/s1
• InChIKey: CUHACTOVAZUYDG-HUUCEWRRSA-N
• XLogP: 2.66
• TPSA: 127.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.57
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,5-dimethyl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 5-amino-N-[5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,5-dimethyl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 74983266) is 5-amino-N-[5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,5-dimethyl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 5-amino-N-[5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,5-dimethyl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 5-amino-N-[5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,5-dimethyl-3-pyridinyl)-1,3-thiazole-4-carboxamide is Cc1cnc(C)c(-c2nc(C(=O)Nc3cnn(C)c3N3CC[C@@H](N)[C@H](F)CC3)c(N)s2)c1.

What is the InChIKey of 5-amino-N-[5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,5-dimethyl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

The InChIKey is CUHACTOVAZUYDG-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H27FN8OS/c1-11-8-13(12(2)25-9-11)20-28-17(18(24)32-20)19(31)27-16-10-26-29(3)21(16)30-6-4-14(22)15(23)5-7-30/h8-10,14-15H,4-7,23-24H2,1-3H3,(H,27,31)/t14-,15-/m1/s1.

What are the key properties of 5-amino-N-[5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,5-dimethyl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

5-amino-N-[5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,5-dimethyl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 458.57 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,5-dimethyl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 74983266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).