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

C31H34ClF2N9O5 — CID 118526108

IUPAC2-[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
SMILESO=C(Nc1cn(CC(=O)N2CCN(CCOC(=O)C3CCNCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C31H34ClF2N9O5/c32-21-2-3-25(48-31(33)34)22(16-21)27-24(38-29(45)23-17-37-43-9-1-6-36-28(23)43)18-42(39-27)19-26(44)41-12-10-40(11-13-41)14-15-47-30(46)20-4-7-35-8-5-20/h1-3,6,9,16-18,20,31,35H,4-5,7-8,10-15,19H2,(H,38,45)
InChIKeyXCCPZYMZAJNMFB-UHFFFAOYSA-N
MW686.12 g/mol
LogP2.79
Rot. Bonds11

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]ethyl piperidine-4-carboxylate

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 118526108) has the molecular formula C31H34ClF2N9O5 and a molecular weight of 686.12 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]ethyl piperidine-4-carboxylate.

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]ethyl piperidine-4-carboxylate
PubChem CID118526108
Molecular FormulaC31H34ClF2N9O5
Molecular Weight686.12 g/mol
Exact Mass685.23
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]ethyl piperidine-4-carboxylate
SMILESO=C(Nc1cn(CC(=O)N2CCN(CCOC(=O)C3CCNCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C31H34ClF2N9O5/c32-21-2-3-25(48-31(33)34)22(16-21)27-24(38-29(45)23-17-37-43-9-1-6-36-28(23)43)18-42(39-27)19-26(44)41-12-10-40(11-13-41)14-15-47-30(46)20-4-7-35-8-5-20/h1-3,6,9,16-18,20,31,35H,4-5,7-8,10-15,19H2,(H,38,45)
InChIKeyXCCPZYMZAJNMFB-UHFFFAOYSA-N
XLogP2.79
TPSA148.22 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.12
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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]ethyl piperidine-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

CID 118522534
CID 118522534
CID 49856845
CID 49856845
CID 66847152
CID 66847152
CID 118522410
CID 118522410
CID 49857621
CID 49857621
CID 66850618
CID 66850618
CID 70496681
CID 70496681
CID 118533896
CID 118533896
CID 130344686
CID 130344686
CID 130345352
CID 130345352
CID 135378781
CID 135378781
CID 139465947
CID 139465947

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]ethyl piperidine-4-carboxylate?
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]ethyl piperidine-4-carboxylate (CID 118526108) 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]ethyl piperidine-4-carboxylate.
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]ethyl piperidine-4-carboxylate?
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]ethyl piperidine-4-carboxylate is O=C(Nc1cn(CC(=O)N2CCN(CCOC(=O)C3CCNCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.
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]ethyl piperidine-4-carboxylate?
The InChIKey is XCCPZYMZAJNMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClF2N9O5/c32-21-2-3-25(48-31(33)34)22(16-21)27-24(38-29(45)23-17-37-43-9-1-6-36-28(23)43)18-42(39-27)19-26(44)41-12-10-40(11-13-41)14-15-47-30(46)20-4-7-35-8-5-20/h1-3,6,9,16-18,20,31,35H,4-5,7-8,10-15,19H2,(H,38,45).
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]ethyl piperidine-4-carboxylate?
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 686.12 g/mol, XLogP of 2.79, 11 rotatable bonds, 2 hydrogen bond donors, and 12 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]ethyl piperidine-4-carboxylate is sourced from PubChem (CID 118526108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).