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

C28H29ClF2N8O5 — CID 118522574

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

ethyl 3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoate (PubChem CID 118522574) has the molecular formula C28H29ClF2N8O5 and a molecular weight of 631.04 g/mol. Its IUPAC name is ethyl 3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoate
• PubChem CID: 118522574
• Molecular Formula: C28H29ClF2N8O5
• Molecular Weight: 631.04 g/mol
• Exact Mass: 630.19
• IUPAC Name: ethyl 3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoate
• SMILES: CCOC(=O)CCN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
• InChI: InChI=1S/C28H29ClF2N8O5/c1-2-43-24(41)6-9-36-10-12-37(13-11-36)23(40)17-38-16-21(34-27(42)20-15-33-39-8-3-7-32-26(20)39)25(35-38)19-14-18(29)4-5-22(19)44-28(30)31/h3-5,7-8,14-16,28H,2,6,9-13,17H2,1H3,(H,34,42)
• InChIKey: YSZIITCZOHZICX-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 136.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.04
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoate (CID 118522574) is ethyl 3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoate.

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

The canonical SMILES for ethyl 3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.

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

The InChIKey is YSZIITCZOHZICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF2N8O5/c1-2-43-24(41)6-9-36-10-12-37(13-11-36)23(40)17-38-16-21(34-27(42)20-15-33-39-8-3-7-32-26(20)39)25(35-38)19-14-18(29)4-5-22(19)44-28(30)31/h3-5,7-8,14-16,28H,2,6,9-13,17H2,1H3,(H,34,42).

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

ethyl 3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoate has a molecular weight of 631.04 g/mol, XLogP of 3.20, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 118522574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).