methyl 2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]acetate

C26H25ClF2N8O5 — CID 118522730

About methyl 2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]acetate

methyl 2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]acetate (PubChem CID 118522730) has the molecular formula C26H25ClF2N8O5 and a molecular weight of 602.99 g/mol. Its IUPAC name is methyl 2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]acetate
• PubChem CID: 118522730
• Molecular Formula: C26H25ClF2N8O5
• Molecular Weight: 602.99 g/mol
• Exact Mass: 602.16
• IUPAC Name: methyl 2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]acetate
• SMILES: COC(=O)CN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
• InChI: InChI=1S/C26H25ClF2N8O5/c1-41-22(39)15-34-7-9-35(10-8-34)21(38)14-36-13-19(32-25(40)18-12-31-37-6-2-5-30-24(18)37)23(33-36)17-11-16(27)3-4-20(17)42-26(28)29/h2-6,11-13,26H,7-10,14-15H2,1H3,(H,32,40)
• InChIKey: UMFNZWYFIABZSM-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 136.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.99
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]acetate?

The IUPAC name of methyl 2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]acetate (CID 118522730) is methyl 2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]acetate.

What is the SMILES notation for methyl 2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]acetate?

The canonical SMILES for methyl 2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]acetate is COC(=O)CN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.

What is the InChIKey of methyl 2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]acetate?

The InChIKey is UMFNZWYFIABZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N8O5/c1-41-22(39)15-34-7-9-35(10-8-34)21(38)14-36-13-19(32-25(40)18-12-31-37-6-2-5-30-24(18)37)23(33-36)17-11-16(27)3-4-20(17)42-26(28)29/h2-6,11-13,26H,7-10,14-15H2,1H3,(H,32,40).

What are the key properties of methyl 2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]acetate?

methyl 2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]acetate has a molecular weight of 602.99 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]acetate is sourced from PubChem (CID 118522730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).