N-[5-[2-(3,3-difluoropyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide

C25H28F2N8O3S — CID 164548103

About N-[5-[2-(3,3-difluoropyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide

N-[5-[2-(3,3-difluoropyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (PubChem CID 164548103) has the molecular formula C25H28F2N8O3S and a molecular weight of 558.62 g/mol. Its IUPAC name is N-[5-[2-(3,3-difluoropyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-(3,3-difluoropyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
• PubChem CID: 164548103
• Molecular Formula: C25H28F2N8O3S
• Molecular Weight: 558.62 g/mol
• Exact Mass: 558.20
• IUPAC Name: N-[5-[2-(3,3-difluoropyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
• SMILES: COCCn1cc(-c2cn3ncc(C(=O)Nc4cc(C(=O)NCCN5CCC(F)(F)C5)cnc4C)c3s2)cn1
• InChI: InChI=1S/C25H28F2N8O3S/c1-16-20(9-17(10-29-16)22(36)28-4-6-33-5-3-25(26,27)15-33)32-23(37)19-12-31-35-14-21(39-24(19)35)18-11-30-34(13-18)7-8-38-2/h9-14H,3-8,15H2,1-2H3,(H,28,36)(H,32,37)
• InChIKey: DQSPBGBMYNLDEK-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 118.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.62
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[5-[2-(3,3-difluoropyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (CID 164548103) is N-[5-[2-(3,3-difluoropyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[1-(2-methoxyethyl)pyrazol-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)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?

The canonical SMILES for N-[5-[2-(3,3-difluoropyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is COCCn1cc(-c2cn3ncc(C(=O)Nc4cc(C(=O)NCCN5CCC(F)(F)C5)cnc4C)c3s2)cn1.

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

The InChIKey is DQSPBGBMYNLDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N8O3S/c1-16-20(9-17(10-29-16)22(36)28-4-6-33-5-3-25(26,27)15-33)32-23(37)19-12-31-35-14-21(39-24(19)35)18-11-30-34(13-18)7-8-38-2/h9-14H,3-8,15H2,1-2H3,(H,28,36)(H,32,37).

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

N-[5-[2-(3,3-difluoropyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide has a molecular weight of 558.62 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(3,3-difluoropyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is sourced from PubChem (CID 164548103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).