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

C33H38ClF2N9O5 — CID 118522385

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

ethyl 1-[2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]ethyl]piperidine-4-carboxylate (PubChem CID 118522385) has the molecular formula C33H38ClF2N9O5 and a molecular weight of 714.17 g/mol. Its IUPAC name is ethyl 1-[2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]ethyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]ethyl]piperidine-4-carboxylate
• PubChem CID: 118522385
• Molecular Formula: C33H38ClF2N9O5
• Molecular Weight: 714.17 g/mol
• Exact Mass: 713.27
• IUPAC Name: ethyl 1-[2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]ethyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(CCN2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1
• InChI: InChI=1S/C33H38ClF2N9O5/c1-2-49-32(48)22-6-10-41(11-7-22)12-13-42-14-16-43(17-15-42)28(46)21-44-20-26(39-31(47)25-19-38-45-9-3-8-37-30(25)45)29(40-44)24-18-23(34)4-5-27(24)50-33(35)36/h3-5,8-9,18-20,22,33H,2,6-7,10-17,21H2,1H3,(H,39,47)
• InChIKey: VDUYEVCOYJZNJV-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 139.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.17
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]ethyl]piperidine-4-carboxylate (CID 118522385) is ethyl 1-[2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]ethyl]piperidine-4-carboxylate.

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

The canonical SMILES for ethyl 1-[2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]ethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CCN2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1.

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

The InChIKey is VDUYEVCOYJZNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClF2N9O5/c1-2-49-32(48)22-6-10-41(11-7-22)12-13-42-14-16-43(17-15-42)28(46)21-44-20-26(39-31(47)25-19-38-45-9-3-8-37-30(25)45)29(40-44)24-18-23(34)4-5-27(24)50-33(35)36/h3-5,8-9,18-20,22,33H,2,6-7,10-17,21H2,1H3,(H,39,47).

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

ethyl 1-[2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]ethyl]piperidine-4-carboxylate has a molecular weight of 714.17 g/mol, XLogP of 3.52, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]ethyl]piperidine-4-carboxylate is sourced from PubChem (CID 118522385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).