ethyl 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

C27H27ClF2N8O5 — CID 118522940

IUPACethyl 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
SMILESCCOC(=O)CN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C27H27ClF2N8O5/c1-2-42-23(40)16-35-8-10-36(11-9-35)22(39)15-37-14-20(33-26(41)19-13-32-38-7-3-6-31-25(19)38)24(34-37)18-12-17(28)4-5-21(18)43-27(29)30/h3-7,12-14,27H,2,8-11,15-16H2,1H3,(H,33,41)
InChIKeyGOLYUXYGLCLZHB-UHFFFAOYSA-N
MW617.01 g/mol
LogP2.81
Rot. Bonds10

About ethyl 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

ethyl 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 118522940) has the molecular formula C27H27ClF2N8O5 and a molecular weight of 617.01 g/mol. Its IUPAC name is ethyl 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 Nameethyl 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 CID118522940
Molecular FormulaC27H27ClF2N8O5
Molecular Weight617.01 g/mol
Exact Mass616.18
IUPAC Nameethyl 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
SMILESCCOC(=O)CN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C27H27ClF2N8O5/c1-2-42-23(40)16-35-8-10-36(11-9-35)22(39)15-37-14-20(33-26(41)19-13-32-38-7-3-6-31-25(19)38)24(34-37)18-12-17(28)4-5-21(18)43-27(29)30/h3-7,12-14,27H,2,8-11,15-16H2,1H3,(H,33,41)
InChIKeyGOLYUXYGLCLZHB-UHFFFAOYSA-N
XLogP2.81
TPSA136.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.01
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 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 ethyl 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 118522940) is ethyl 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 ethyl 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 ethyl 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 CCOC(=O)CN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.
What is the InChIKey of ethyl 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 GOLYUXYGLCLZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF2N8O5/c1-2-42-23(40)16-35-8-10-36(11-9-35)22(39)15-37-14-20(33-26(41)19-13-32-38-7-3-6-31-25(19)38)24(34-37)18-12-17(28)4-5-21(18)43-27(29)30/h3-7,12-14,27H,2,8-11,15-16H2,1H3,(H,33,41).
What are the key properties of ethyl 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?
ethyl 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 617.01 g/mol, XLogP of 2.81, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 118522940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).