3-[3-[4-[2-[[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one

C26H25F2N7O3S — CID 170573763

About 3-[3-[4-[2-[[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one

3-[3-[4-[2-[[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 170573763) has the molecular formula C26H25F2N7O3S and a molecular weight of 553.60 g/mol. Its IUPAC name is 3-[3-[4-[2-[[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-[3-[4-[2-[[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
• PubChem CID: 170573763
• Molecular Formula: C26H25F2N7O3S
• Molecular Weight: 553.60 g/mol
• Exact Mass: 553.17
• IUPAC Name: 3-[3-[4-[2-[[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
• SMILES: CN1CCC(O)(c2cccc(-c3nc(-c4ccnc(Nc5cn(CC(F)F)nc5OC5CC5)n4)cs3)c2)C1=O
• InChI: InChI=1S/C26H25F2N7O3S/c1-34-10-8-26(37,24(34)36)16-4-2-3-15(11-16)23-30-20(14-39-23)18-7-9-29-25(31-18)32-19-12-35(13-21(27)28)33-22(19)38-17-5-6-17/h2-4,7,9,11-12,14,17,21,37H,5-6,8,10,13H2,1H3,(H,29,31,32)
• InChIKey: ZJKXRWUYZUOWLY-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 118.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.60
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-[[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?

The IUPAC name of 3-[3-[4-[2-[[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 170573763) is 3-[3-[4-[2-[[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one.

What is the SMILES notation for 3-[3-[4-[2-[[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?

The canonical SMILES for 3-[3-[4-[2-[[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one is CN1CCC(O)(c2cccc(-c3nc(-c4ccnc(Nc5cn(CC(F)F)nc5OC5CC5)n4)cs3)c2)C1=O.

What is the InChIKey of 3-[3-[4-[2-[[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?

The InChIKey is ZJKXRWUYZUOWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N7O3S/c1-34-10-8-26(37,24(34)36)16-4-2-3-15(11-16)23-30-20(14-39-23)18-7-9-29-25(31-18)32-19-12-35(13-21(27)28)33-22(19)38-17-5-6-17/h2-4,7,9,11-12,14,17,21,37H,5-6,8,10,13H2,1H3,(H,29,31,32).

What are the key properties of 3-[3-[4-[2-[[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?

3-[3-[4-[2-[[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 553.60 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[2-[[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170573763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).