3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoic acid

C25H25ClF2N8O4 — CID 118526157

About 3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoic acid

3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoic acid (PubChem CID 118526157) has the molecular formula C25H25ClF2N8O4 and a molecular weight of 574.98 g/mol. Its IUPAC name is 3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoic acid
• PubChem CID: 118526157
• Molecular Formula: C25H25ClF2N8O4
• Molecular Weight: 574.98 g/mol
• Exact Mass: 574.17
• IUPAC Name: 3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoic acid
• SMILES: O=C(O)CCN1CCN(C(=O)Cn2cc(Nc3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
• InChI: InChI=1S/C25H25ClF2N8O4/c26-16-2-3-20(40-25(27)28)17(12-16)23-19(31-18-13-30-36-6-1-5-29-24(18)36)14-35(32-23)15-21(37)34-10-8-33(9-11-34)7-4-22(38)39/h1-3,5-6,12-14,25,31H,4,7-11,15H2,(H,38,39)
• InChIKey: YDNSBYWHVBVATA-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 130.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.98
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoic acid?

The IUPAC name of 3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoic acid (CID 118526157) is 3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoic acid.

What is the SMILES notation for 3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoic acid?

The canonical SMILES for 3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(C(=O)Cn2cc(Nc3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.

What is the InChIKey of 3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoic acid?

The InChIKey is YDNSBYWHVBVATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N8O4/c26-16-2-3-20(40-25(27)28)17(12-16)23-19(31-18-13-30-36-6-1-5-29-24(18)36)14-35(32-23)15-21(37)34-10-8-33(9-11-34)7-4-22(38)39/h1-3,5-6,12-14,25,31H,4,7-11,15H2,(H,38,39).

What are the key properties of 3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoic acid?

3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoic acid has a molecular weight of 574.98 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 118526157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).