4-(3,4-difluorophenyl)-2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile

C28H29F2N9O2S — CID 139423638

About 4-(3,4-difluorophenyl)-2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile

4-(3,4-difluorophenyl)-2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile (PubChem CID 139423638) has the molecular formula C28H29F2N9O2S and a molecular weight of 593.66 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 4-(3,4-difluorophenyl)-2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile
• PubChem CID: 139423638
• Molecular Formula: C28H29F2N9O2S
• Molecular Weight: 593.66 g/mol
• Exact Mass: 593.21
• IUPAC Name: 4-(3,4-difluorophenyl)-2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile
• SMILES: CCc1nn2ccc(N3CCN(CC(=O)N4CC(O)C4)CC3)nc2c1N(C)c1nc(-c2ccc(F)c(F)c2)c(C#N)s1
• InChI: InChI=1S/C28H29F2N9O2S/c1-3-21-26(35(2)28-33-25(22(13-31)42-28)17-4-5-19(29)20(30)12-17)27-32-23(6-7-39(27)34-21)37-10-8-36(9-11-37)16-24(41)38-14-18(40)15-38/h4-7,12,18,40H,3,8-11,14-16H2,1-2H3
• InChIKey: XHNWGNKBOBHBLZ-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 117.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.66
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile?

The IUPAC name of 4-(3,4-difluorophenyl)-2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile (CID 139423638) is 4-(3,4-difluorophenyl)-2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 4-(3,4-difluorophenyl)-2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 4-(3,4-difluorophenyl)-2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile is CCc1nn2ccc(N3CCN(CC(=O)N4CC(O)C4)CC3)nc2c1N(C)c1nc(-c2ccc(F)c(F)c2)c(C#N)s1.

What is the InChIKey of 4-(3,4-difluorophenyl)-2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile?

The InChIKey is XHNWGNKBOBHBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N9O2S/c1-3-21-26(35(2)28-33-25(22(13-31)42-28)17-4-5-19(29)20(30)12-17)27-32-23(6-7-39(27)34-21)37-10-8-36(9-11-37)16-24(41)38-14-18(40)15-38/h4-7,12,18,40H,3,8-11,14-16H2,1-2H3.

What are the key properties of 4-(3,4-difluorophenyl)-2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile?

4-(3,4-difluorophenyl)-2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile has a molecular weight of 593.66 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-difluorophenyl)-2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 139423638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).