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

C25H23ClF2N8O5 — CID 118523022

IUPAC2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C25H23ClF2N8O5/c26-15-2-3-19(41-25(27)28)16(10-15)22-18(31-24(40)17-11-30-36-5-1-4-29-23(17)36)12-35(32-22)13-20(37)34-8-6-33(7-9-34)14-21(38)39/h1-5,10-12,25H,6-9,13-14H2,(H,31,40)(H,38,39)
InChIKeyBADPAEQLSZZUJD-UHFFFAOYSA-N
MW588.96 g/mol
LogP2.33
Rot. Bonds9

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

2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]acetic acid (PubChem CID 118523022) has the molecular formula C25H23ClF2N8O5 and a molecular weight of 588.96 g/mol. Its IUPAC name is 2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]acetic acid
PubChem CID118523022
Molecular FormulaC25H23ClF2N8O5
Molecular Weight588.96 g/mol
Exact Mass588.14
IUPAC Name2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C25H23ClF2N8O5/c26-15-2-3-19(41-25(27)28)16(10-15)22-18(31-24(40)17-11-30-36-5-1-4-29-23(17)36)12-35(32-22)13-20(37)34-8-6-33(7-9-34)14-21(38)39/h1-5,10-12,25H,6-9,13-14H2,(H,31,40)(H,38,39)
InChIKeyBADPAEQLSZZUJD-UHFFFAOYSA-N
XLogP2.33
TPSA147.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.96
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]acetic acid (CID 118523022) is 2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.
What is the InChIKey of 2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]acetic acid?
The InChIKey is BADPAEQLSZZUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N8O5/c26-15-2-3-19(41-25(27)28)16(10-15)22-18(31-24(40)17-11-30-36-5-1-4-29-23(17)36)12-35(32-22)13-20(37)34-8-6-33(7-9-34)14-21(38)39/h1-5,10-12,25H,6-9,13-14H2,(H,31,40)(H,38,39).
What are the key properties of 2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]acetic acid?
2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]acetic acid has a molecular weight of 588.96 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 118523022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).