5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

C21H22F3N7O3S2 — CID 57404485

About 5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (PubChem CID 57404485) has the molecular formula C21H22F3N7O3S2 and a molecular weight of 541.58 g/mol. Its IUPAC name is 5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
• PubChem CID: 57404485
• Molecular Formula: C21H22F3N7O3S2
• Molecular Weight: 541.58 g/mol
• Exact Mass: 541.12
• IUPAC Name: 5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
• SMILES: CS(=O)(=O)N1CCN(c2ccnc(Nc3ncc(-c4cncc(C(=O)NCC(F)(F)F)c4)s3)c2)CC1
• InChI: InChI=1S/C21H22F3N7O3S2/c1-36(33,34)31-6-4-30(5-7-31)16-2-3-26-18(9-16)29-20-27-12-17(35-20)14-8-15(11-25-10-14)19(32)28-13-21(22,23)24/h2-3,8-12H,4-7,13H2,1H3,(H,28,32)(H,26,27,29)
• InChIKey: YZSBBJRRSAKGQY-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 120.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.58
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?

The IUPAC name of 5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (CID 57404485) is 5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

What is the SMILES notation for 5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?

The canonical SMILES for 5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is CS(=O)(=O)N1CCN(c2ccnc(Nc3ncc(-c4cncc(C(=O)NCC(F)(F)F)c4)s3)c2)CC1.

What is the InChIKey of 5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?

The InChIKey is YZSBBJRRSAKGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O3S2/c1-36(33,34)31-6-4-30(5-7-31)16-2-3-26-18(9-16)29-20-27-12-17(35-20)14-8-15(11-25-10-14)19(32)28-13-21(22,23)24/h2-3,8-12H,4-7,13H2,1H3,(H,28,32)(H,26,27,29).

What are the key properties of 5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?

5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide has a molecular weight of 541.58 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is sourced from PubChem (CID 57404485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).