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

C32H37ClF2N8O4 — CID 118526158

IUPAC(1-methylpiperidin-4-yl)methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate
SMILESCN1CCC(COC(=O)C2(C)CCN(C(=O)Cn3cc(Nc4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1
InChIInChI=1S/C32H37ClF2N8O4/c1-32(30(45)46-20-21-6-12-40(2)13-7-21)8-14-41(15-9-32)27(44)19-42-18-25(38-24-17-37-43-11-3-10-36-29(24)43)28(39-42)23-16-22(33)4-5-26(23)47-31(34)35/h3-5,10-11,16-18,21,31,38H,6-9,12-15,19-20H2,1-2H3
InChIKeyOEHOMRWMVQPEOU-UHFFFAOYSA-N
MW671.15 g/mol
LogP5.10
Rot. Bonds10

About (1-methylpiperidin-4-yl)methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)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]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate (PubChem CID 118526158) has the molecular formula C32H37ClF2N8O4 and a molecular weight of 671.15 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl)methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)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]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate
PubChem CID118526158
Molecular FormulaC32H37ClF2N8O4
Molecular Weight671.15 g/mol
Exact Mass670.26
IUPAC Name(1-methylpiperidin-4-yl)methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate
SMILESCN1CCC(COC(=O)C2(C)CCN(C(=O)Cn3cc(Nc4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1
InChIInChI=1S/C32H37ClF2N8O4/c1-32(30(45)46-20-21-6-12-40(2)13-7-21)8-14-41(15-9-32)27(44)19-42-18-25(38-24-17-37-43-11-3-10-36-29(24)43)28(39-42)23-16-22(33)4-5-26(23)47-31(34)35/h3-5,10-11,16-18,21,31,38H,6-9,12-15,19-20H2,1-2H3
InChIKeyOEHOMRWMVQPEOU-UHFFFAOYSA-N
XLogP5.10
TPSA119.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500671.15
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (1-methylpiperidin-4-yl)methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate with MolForge

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Related Compounds

N-(3-(5-Chloro-2-(difluoromethoxy)phenyl)-1-(2-(4-((2-cyanoethyl)(methyl)amino)piperidin-1-yl)-2-oxoethyl)-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522534
N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 49856845
N-{3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methyl-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66847152
N-{5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522410
2-amino-N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118533896
N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 130344686
Gdc-4379
CID 135378781
N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 142427481
N-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 162657041
N-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 162672080
N-[3-(5-chloro-2-propan-2-yloxyphenyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70496662
N-[3-(5-chloro-2-methoxyphenyl)-1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70496162

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]pyrimidin-3-ylamino)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]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate (CID 118526158) is (1-methylpiperidin-4-yl)methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)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]pyrimidin-3-ylamino)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]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate is CN1CCC(COC(=O)C2(C)CCN(C(=O)Cn3cc(Nc4cnn5cccnc45)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]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate?
The InChIKey is OEHOMRWMVQPEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClF2N8O4/c1-32(30(45)46-20-21-6-12-40(2)13-7-21)8-14-41(15-9-32)27(44)19-42-18-25(38-24-17-37-43-11-3-10-36-29(24)43)28(39-42)23-16-22(33)4-5-26(23)47-31(34)35/h3-5,10-11,16-18,21,31,38H,6-9,12-15,19-20H2,1-2H3.
What are the key properties of (1-methylpiperidin-4-yl)methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)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]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate has a molecular weight of 671.15 g/mol, XLogP of 5.10, 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]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 118526158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).