N-[5-chloro-4-(1,1-difluoropropyl)-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide

C22H19ClF2N8O2S — CID 139564966

About N-[5-chloro-4-(1,1-difluoropropyl)-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide

N-[5-chloro-4-(1,1-difluoropropyl)-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 139564966) has the molecular formula C22H19ClF2N8O2S and a molecular weight of 532.96 g/mol. Its IUPAC name is N-[5-chloro-4-(1,1-difluoropropyl)-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-(1,1-difluoropropyl)-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 139564966
• Molecular Formula: C22H19ClF2N8O2S
• Molecular Weight: 532.96 g/mol
• Exact Mass: 532.10
• IUPAC Name: N-[5-chloro-4-(1,1-difluoropropyl)-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
• SMILES: CCC(F)(F)c1cc(NC(=O)c2cnc(C(C)NC(=O)c3cc(-n4cccn4)ncn3)s2)ncc1Cl
• InChI: InChI=1S/C22H19ClF2N8O2S/c1-3-22(24,25)13-7-17(26-9-14(13)23)32-20(35)16-10-27-21(36-16)12(2)31-19(34)15-8-18(29-11-28-15)33-6-4-5-30-33/h4-12H,3H2,1-2H3,(H,31,34)(H,26,32,35)
• InChIKey: ULWWABSMZUKITJ-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 127.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.96
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(1,1-difluoropropyl)-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[5-chloro-4-(1,1-difluoropropyl)-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (CID 139564966) is N-[5-chloro-4-(1,1-difluoropropyl)-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[5-chloro-4-(1,1-difluoropropyl)-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[5-chloro-4-(1,1-difluoropropyl)-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is CCC(F)(F)c1cc(NC(=O)c2cnc(C(C)NC(=O)c3cc(-n4cccn4)ncn3)s2)ncc1Cl.

What is the InChIKey of N-[5-chloro-4-(1,1-difluoropropyl)-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?

The InChIKey is ULWWABSMZUKITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N8O2S/c1-3-22(24,25)13-7-17(26-9-14(13)23)32-20(35)16-10-27-21(36-16)12(2)31-19(34)15-8-18(29-11-28-15)33-6-4-5-30-33/h4-12H,3H2,1-2H3,(H,31,34)(H,26,32,35).

What are the key properties of N-[5-chloro-4-(1,1-difluoropropyl)-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?

N-[5-chloro-4-(1,1-difluoropropyl)-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 532.96 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-(1,1-difluoropropyl)-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 139564966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).