2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetic acid

C26H27ClF2N8O4 — CID 118522824

About 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetic acid

2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetic acid (PubChem CID 118522824) has the molecular formula C26H27ClF2N8O4 and a molecular weight of 589.00 g/mol. Its IUPAC name is 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetic acid
• PubChem CID: 118522824
• Molecular Formula: C26H27ClF2N8O4
• Molecular Weight: 589.00 g/mol
• Exact Mass: 588.18
• IUPAC Name: 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetic acid
• SMILES: O=C(O)CNC1CCN(CCn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
• InChI: InChI=1S/C26H27ClF2N8O4/c27-16-2-3-21(41-26(28)29)18(12-16)23-20(33-25(40)19-13-32-37-7-1-6-30-24(19)37)15-36(34-23)11-10-35-8-4-17(5-9-35)31-14-22(38)39/h1-3,6-7,12-13,15,17,26,31H,4-5,8-11,14H2,(H,33,40)(H,38,39)
• InChIKey: HDCBZGYIWVZSBS-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 138.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.00
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetic acid?

The IUPAC name of 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetic acid (CID 118522824) is 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetic acid.

What is the SMILES notation for 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetic acid?

The canonical SMILES for 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetic acid is O=C(O)CNC1CCN(CCn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.

What is the InChIKey of 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetic acid?

The InChIKey is HDCBZGYIWVZSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF2N8O4/c27-16-2-3-21(41-26(28)29)18(12-16)23-20(33-25(40)19-13-32-37-7-1-6-30-24(19)37)15-36(34-23)11-10-35-8-4-17(5-9-35)31-14-22(38)39/h1-3,6-7,12-13,15,17,26,31H,4-5,8-11,14H2,(H,33,40)(H,38,39).

What are the key properties of 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetic acid?

2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetic acid has a molecular weight of 589.00 g/mol, XLogP of 3.24, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetic acid is sourced from PubChem (CID 118522824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).