ethyl 1-[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]-4-methylpiperidine-4-carboxylate

C34H40ClF2N9O5 — CID 118522723

IUPACethyl 1-[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]-4-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C)CCN(CCN2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1
InChIInChI=1S/C34H40ClF2N9O5/c1-3-50-32(49)34(2)7-11-42(12-8-34)13-14-43-15-17-44(18-16-43)28(47)22-45-21-26(40-31(48)25-20-39-46-10-4-9-38-30(25)46)29(41-45)24-19-23(35)5-6-27(24)51-33(36)37/h4-6,9-10,19-21,33H,3,7-8,11-18,22H2,1-2H3,(H,40,48)
InChIKeyRDADVXDFTKHHFD-UHFFFAOYSA-N
MW728.20 g/mol
LogP3.91
Rot. Bonds12

About ethyl 1-[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]-4-methylpiperidine-4-carboxylate

ethyl 1-[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]-4-methylpiperidine-4-carboxylate (PubChem CID 118522723) has the molecular formula C34H40ClF2N9O5 and a molecular weight of 728.20 g/mol. Its IUPAC name is ethyl 1-[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]-4-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[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]-4-methylpiperidine-4-carboxylate
PubChem CID118522723
Molecular FormulaC34H40ClF2N9O5
Molecular Weight728.20 g/mol
Exact Mass727.28
IUPAC Nameethyl 1-[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]-4-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C)CCN(CCN2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1
InChIInChI=1S/C34H40ClF2N9O5/c1-3-50-32(49)34(2)7-11-42(12-8-34)13-14-43-15-17-44(18-16-43)28(47)22-45-21-26(40-31(48)25-20-39-46-10-4-9-38-30(25)46)29(41-45)24-19-23(35)5-6-27(24)51-33(36)37/h4-6,9-10,19-21,33H,3,7-8,11-18,22H2,1-2H3,(H,40,48)
InChIKeyRDADVXDFTKHHFD-UHFFFAOYSA-N
XLogP3.91
TPSA139.43 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.20
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze ethyl 1-[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]-4-methylpiperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[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]-4-methylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[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]-4-methylpiperidine-4-carboxylate (CID 118522723) is ethyl 1-[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]-4-methylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[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]-4-methylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[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]-4-methylpiperidine-4-carboxylate is CCOC(=O)C1(C)CCN(CCN2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1.
What is the InChIKey of ethyl 1-[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]-4-methylpiperidine-4-carboxylate?
The InChIKey is RDADVXDFTKHHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClF2N9O5/c1-3-50-32(49)34(2)7-11-42(12-8-34)13-14-43-15-17-44(18-16-43)28(47)22-45-21-26(40-31(48)25-20-39-46-10-4-9-38-30(25)46)29(41-45)24-19-23(35)5-6-27(24)51-33(36)37/h4-6,9-10,19-21,33H,3,7-8,11-18,22H2,1-2H3,(H,40,48).
What are the key properties of ethyl 1-[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]-4-methylpiperidine-4-carboxylate?
ethyl 1-[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]-4-methylpiperidine-4-carboxylate has a molecular weight of 728.20 g/mol, XLogP of 3.91, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[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]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 118522723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).