methyl 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

C27H27ClF2N8O5 — CID 118522604

IUPACmethyl 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
SMILESCOC(=O)CCN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C27H27ClF2N8O5/c1-42-23(40)5-8-35-9-11-36(12-10-35)22(39)16-37-15-20(33-26(41)19-14-32-38-7-2-6-31-25(19)38)24(34-37)18-13-17(28)3-4-21(18)43-27(29)30/h2-4,6-7,13-15,27H,5,8-12,16H2,1H3,(H,33,41)
InChIKeyOARYTZOJYIFVDE-UHFFFAOYSA-N
MW617.01 g/mol
LogP2.81
Rot. Bonds10

About methyl 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

methyl 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 118522604) has the molecular formula C27H27ClF2N8O5 and a molecular weight of 617.01 g/mol. Its IUPAC name is methyl 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 Namemethyl 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 CID118522604
Molecular FormulaC27H27ClF2N8O5
Molecular Weight617.01 g/mol
Exact Mass616.18
IUPAC Namemethyl 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
SMILESCOC(=O)CCN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C27H27ClF2N8O5/c1-42-23(40)5-8-35-9-11-36(12-10-35)22(39)16-37-15-20(33-26(41)19-14-32-38-7-2-6-31-25(19)38)24(34-37)18-13-17(28)3-4-21(18)43-27(29)30/h2-4,6-7,13-15,27H,5,8-12,16H2,1H3,(H,33,41)
InChIKeyOARYTZOJYIFVDE-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 methyl 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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 methyl 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 118522604) is methyl 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 methyl 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 methyl 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 COC(=O)CCN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.
What is the InChIKey of methyl 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 OARYTZOJYIFVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF2N8O5/c1-42-23(40)5-8-35-9-11-36(12-10-35)22(39)16-37-15-20(33-26(41)19-14-32-38-7-2-6-31-25(19)38)24(34-37)18-13-17(28)3-4-21(18)43-27(29)30/h2-4,6-7,13-15,27H,5,8-12,16H2,1H3,(H,33,41).
What are the key properties of methyl 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?
methyl 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 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 methyl 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 118522604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).