N-[5-[[2-(3,3-difluoropyrrolidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1-methylpyrazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide

C22H22F2N8O2S — CID 164548123

About N-[5-[[2-(3,3-difluoropyrrolidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1-methylpyrazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide

N-[5-[[2-(3,3-difluoropyrrolidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1-methylpyrazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (PubChem CID 164548123) has the molecular formula C22H22F2N8O2S and a molecular weight of 500.54 g/mol. Its IUPAC name is N-[5-[[2-(3,3-difluoropyrrolidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1-methylpyrazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[2-(3,3-difluoropyrrolidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1-methylpyrazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
• PubChem CID: 164548123
• Molecular Formula: C22H22F2N8O2S
• Molecular Weight: 500.54 g/mol
• Exact Mass: 500.16
• IUPAC Name: N-[5-[[2-(3,3-difluoropyrrolidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1-methylpyrazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
• SMILES: Cc1ncc(NC(=O)CN2CCC(F)(F)C2)cc1NC(=O)c1cnn2cc(-c3cnn(C)c3)sc12
• InChI: InChI=1S/C22H22F2N8O2S/c1-13-17(5-15(7-25-13)28-19(33)11-31-4-3-22(23,24)12-31)29-20(34)16-8-27-32-10-18(35-21(16)32)14-6-26-30(2)9-14/h5-10H,3-4,11-12H2,1-2H3,(H,28,33)(H,29,34)
• InChIKey: NZEHOOJLPKSEJG-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 109.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.54
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-(3,3-difluoropyrrolidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1-methylpyrazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?

The IUPAC name of N-[5-[[2-(3,3-difluoropyrrolidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1-methylpyrazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (CID 164548123) is N-[5-[[2-(3,3-difluoropyrrolidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1-methylpyrazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide.

What is the SMILES notation for N-[5-[[2-(3,3-difluoropyrrolidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1-methylpyrazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?

The canonical SMILES for N-[5-[[2-(3,3-difluoropyrrolidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1-methylpyrazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is Cc1ncc(NC(=O)CN2CCC(F)(F)C2)cc1NC(=O)c1cnn2cc(-c3cnn(C)c3)sc12.

What is the InChIKey of N-[5-[[2-(3,3-difluoropyrrolidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1-methylpyrazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?

The InChIKey is NZEHOOJLPKSEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N8O2S/c1-13-17(5-15(7-25-13)28-19(33)11-31-4-3-22(23,24)12-31)29-20(34)16-8-27-32-10-18(35-21(16)32)14-6-26-30(2)9-14/h5-10H,3-4,11-12H2,1-2H3,(H,28,33)(H,29,34).

What are the key properties of N-[5-[[2-(3,3-difluoropyrrolidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1-methylpyrazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?

N-[5-[[2-(3,3-difluoropyrrolidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1-methylpyrazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide has a molecular weight of 500.54 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[2-(3,3-difluoropyrrolidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1-methylpyrazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is sourced from PubChem (CID 164548123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).