methyl 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]piperidine-4-carboxylate

C32H36ClF2N9O5 — CID 118522700

IUPACmethyl 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]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CCN2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1
InChIInChI=1S/C32H36ClF2N9O5/c1-48-31(47)21-5-9-40(10-6-21)11-12-41-13-15-42(16-14-41)27(45)20-43-19-25(38-30(46)24-18-37-44-8-2-7-36-29(24)44)28(39-43)23-17-22(33)3-4-26(23)49-32(34)35/h2-4,7-8,17-19,21,32H,5-6,9-16,20H2,1H3,(H,38,46)
InChIKeyLEYWBKALWDSWTH-UHFFFAOYSA-N
MW700.15 g/mol
LogP3.13
Rot. Bonds11

About methyl 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]piperidine-4-carboxylate

methyl 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]piperidine-4-carboxylate (PubChem CID 118522700) has the molecular formula C32H36ClF2N9O5 and a molecular weight of 700.15 g/mol. Its IUPAC name is methyl 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]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 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]piperidine-4-carboxylate
PubChem CID118522700
Molecular FormulaC32H36ClF2N9O5
Molecular Weight700.15 g/mol
Exact Mass699.25
IUPAC Namemethyl 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]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CCN2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1
InChIInChI=1S/C32H36ClF2N9O5/c1-48-31(47)21-5-9-40(10-6-21)11-12-41-13-15-42(16-14-41)27(45)20-43-19-25(38-30(46)24-18-37-44-8-2-7-36-29(24)44)28(39-43)23-17-22(33)3-4-26(23)49-32(34)35/h2-4,7-8,17-19,21,32H,5-6,9-16,20H2,1H3,(H,38,46)
InChIKeyLEYWBKALWDSWTH-UHFFFAOYSA-N
XLogP3.13
TPSA139.43 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.15
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze methyl 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]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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]piperidine-4-carboxylate?
The IUPAC name of methyl 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]piperidine-4-carboxylate (CID 118522700) is methyl 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]piperidine-4-carboxylate.
What is the SMILES notation for methyl 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]piperidine-4-carboxylate?
The canonical SMILES for methyl 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]piperidine-4-carboxylate is COC(=O)C1CCN(CCN2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1.
What is the InChIKey of methyl 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]piperidine-4-carboxylate?
The InChIKey is LEYWBKALWDSWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClF2N9O5/c1-48-31(47)21-5-9-40(10-6-21)11-12-41-13-15-42(16-14-41)27(45)20-43-19-25(38-30(46)24-18-37-44-8-2-7-36-29(24)44)28(39-43)23-17-22(33)3-4-26(23)49-32(34)35/h2-4,7-8,17-19,21,32H,5-6,9-16,20H2,1H3,(H,38,46).
What are the key properties of methyl 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]piperidine-4-carboxylate?
methyl 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]piperidine-4-carboxylate has a molecular weight of 700.15 g/mol, XLogP of 3.13, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]piperidine-4-carboxylate is sourced from PubChem (CID 118522700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).