(1-methylpiperidin-4-yl)methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate

C33H37ClF2N8O5 — CID 118522874

IUPAC(1-methylpiperidin-4-yl)methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate
SMILESCN1CCC(COC(=O)C2(C)CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1
InChIInChI=1S/C33H37ClF2N8O5/c1-33(31(47)48-20-21-6-12-41(2)13-7-21)8-14-42(15-9-33)27(45)19-43-18-25(39-30(46)24-17-38-44-11-3-10-37-29(24)44)28(40-43)23-16-22(34)4-5-26(23)49-32(35)36/h3-5,10-11,16-18,21,32H,6-9,12-15,19-20H2,1-2H3,(H,39,46)
InChIKeyNGVBKFCFPGVNPI-UHFFFAOYSA-N
MW699.16 g/mol
LogP4.61
Rot. Bonds10

About (1-methylpiperidin-4-yl)methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate

(1-methylpiperidin-4-yl)methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate (PubChem CID 118522874) has the molecular formula C33H37ClF2N8O5 and a molecular weight of 699.16 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl)methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl)methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate
PubChem CID118522874
Molecular FormulaC33H37ClF2N8O5
Molecular Weight699.16 g/mol
Exact Mass698.25
IUPAC Name(1-methylpiperidin-4-yl)methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate
SMILESCN1CCC(COC(=O)C2(C)CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1
InChIInChI=1S/C33H37ClF2N8O5/c1-33(31(47)48-20-21-6-12-41(2)13-7-21)8-14-42(15-9-33)27(45)19-43-18-25(39-30(46)24-17-38-44-11-3-10-37-29(24)44)28(40-43)23-16-22(34)4-5-26(23)49-32(35)36/h3-5,10-11,16-18,21,32H,6-9,12-15,19-20H2,1-2H3,(H,39,46)
InChIKeyNGVBKFCFPGVNPI-UHFFFAOYSA-N
XLogP4.61
TPSA136.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.16
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl)methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate?
The IUPAC name of (1-methylpiperidin-4-yl)methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate (CID 118522874) is (1-methylpiperidin-4-yl)methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate.
What is the SMILES notation for (1-methylpiperidin-4-yl)methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate?
The canonical SMILES for (1-methylpiperidin-4-yl)methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate is CN1CCC(COC(=O)C2(C)CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl)methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate?
The InChIKey is NGVBKFCFPGVNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClF2N8O5/c1-33(31(47)48-20-21-6-12-41(2)13-7-21)8-14-42(15-9-33)27(45)19-43-18-25(39-30(46)24-17-38-44-11-3-10-37-29(24)44)28(40-43)23-16-22(34)4-5-26(23)49-32(35)36/h3-5,10-11,16-18,21,32H,6-9,12-15,19-20H2,1-2H3,(H,39,46).
What are the key properties of (1-methylpiperidin-4-yl)methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate?
(1-methylpiperidin-4-yl)methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate has a molecular weight of 699.16 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl)methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 118522874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).