N-[2,2-difluoro-1-[6-[[(2R)-3-methylbutan-2-yl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]acetamide

C22H27F2N7O2S — CID 140856761

About N-[2,2-difluoro-1-[6-[[(2R)-3-methylbutan-2-yl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]acetamide

N-[2,2-difluoro-1-[6-[[(2R)-3-methylbutan-2-yl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]acetamide (PubChem CID 140856761) has the molecular formula C22H27F2N7O2S and a molecular weight of 491.57 g/mol. Its IUPAC name is N-[2,2-difluoro-1-[6-[[(2R)-3-methylbutan-2-yl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[2,2-difluoro-1-[6-[[(2R)-3-methylbutan-2-yl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]acetamide
• PubChem CID: 140856761
• Molecular Formula: C22H27F2N7O2S
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.19
• IUPAC Name: N-[2,2-difluoro-1-[6-[[(2R)-3-methylbutan-2-yl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]acetamide
• SMILES: CC(=O)NC1CCN(C(=O)c2cc(N[C@H](C)C(C)C)nc(-c3cnn4ccsc34)n2)C(F)(F)C1
• InChI: InChI=1S/C22H27F2N7O2S/c1-12(2)13(3)26-18-9-17(28-19(29-18)16-11-25-31-7-8-34-21(16)31)20(33)30-6-5-15(27-14(4)32)10-22(30,23)24/h7-9,11-13,15H,5-6,10H2,1-4H3,(H,27,32)(H,26,28,29)/t13-,15?/m1/s1
• InChIKey: YTDAFEDGFSRNFF-AFYYWNPRSA-N
• XLogP: 3.64
• TPSA: 104.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2,2-difluoro-1-[6-[[(2R)-3-methylbutan-2-yl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]acetamide?

The IUPAC name of N-[2,2-difluoro-1-[6-[[(2R)-3-methylbutan-2-yl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]acetamide (CID 140856761) is N-[2,2-difluoro-1-[6-[[(2R)-3-methylbutan-2-yl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]acetamide.

What is the SMILES notation for N-[2,2-difluoro-1-[6-[[(2R)-3-methylbutan-2-yl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]acetamide?

The canonical SMILES for N-[2,2-difluoro-1-[6-[[(2R)-3-methylbutan-2-yl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]acetamide is CC(=O)NC1CCN(C(=O)c2cc(N[C@H](C)C(C)C)nc(-c3cnn4ccsc34)n2)C(F)(F)C1.

What is the InChIKey of N-[2,2-difluoro-1-[6-[[(2R)-3-methylbutan-2-yl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]acetamide?

The InChIKey is YTDAFEDGFSRNFF-AFYYWNPRSA-N. The full InChI is InChI=1S/C22H27F2N7O2S/c1-12(2)13(3)26-18-9-17(28-19(29-18)16-11-25-31-7-8-34-21(16)31)20(33)30-6-5-15(27-14(4)32)10-22(30,23)24/h7-9,11-13,15H,5-6,10H2,1-4H3,(H,27,32)(H,26,28,29)/t13-,15?/m1/s1.

What are the key properties of N-[2,2-difluoro-1-[6-[[(2R)-3-methylbutan-2-yl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]acetamide?

N-[2,2-difluoro-1-[6-[[(2R)-3-methylbutan-2-yl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]acetamide has a molecular weight of 491.57 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,2-difluoro-1-[6-[[(2R)-3-methylbutan-2-yl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 140856761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).