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

C26H25ClF2N8O5 — CID 118522551

IUPAC3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C26H25ClF2N8O5/c27-16-2-3-20(42-26(28)29)17(12-16)23-19(32-25(41)18-13-31-37-6-1-5-30-24(18)37)14-36(33-23)15-21(38)35-10-8-34(9-11-35)7-4-22(39)40/h1-3,5-6,12-14,26H,4,7-11,15H2,(H,32,41)(H,39,40)
InChIKeyPRSMKPDZZSUMGI-UHFFFAOYSA-N
MW602.99 g/mol
LogP2.72
Rot. Bonds10

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

3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoic acid (PubChem CID 118522551) has the molecular formula C26H25ClF2N8O5 and a molecular weight of 602.99 g/mol. Its IUPAC name is 3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoic acid
PubChem CID118522551
Molecular FormulaC26H25ClF2N8O5
Molecular Weight602.99 g/mol
Exact Mass602.16
IUPAC Name3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C26H25ClF2N8O5/c27-16-2-3-20(42-26(28)29)17(12-16)23-19(32-25(41)18-13-31-37-6-1-5-30-24(18)37)14-36(33-23)15-21(38)35-10-8-34(9-11-35)7-4-22(39)40/h1-3,5-6,12-14,26H,4,7-11,15H2,(H,32,41)(H,39,40)
InChIKeyPRSMKPDZZSUMGI-UHFFFAOYSA-N
XLogP2.72
TPSA147.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.99
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoic acid (CID 118522551) is 3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.
What is the InChIKey of 3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoic acid?
The InChIKey is PRSMKPDZZSUMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N8O5/c27-16-2-3-20(42-26(28)29)17(12-16)23-19(32-25(41)18-13-31-37-6-1-5-30-24(18)37)14-36(33-23)15-21(38)35-10-8-34(9-11-35)7-4-22(39)40/h1-3,5-6,12-14,26H,4,7-11,15H2,(H,32,41)(H,39,40).
What are the key properties of 3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoic acid?
3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoic acid has a molecular weight of 602.99 g/mol, XLogP of 2.72, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 118522551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).