N-[1-[2-[4-[butyl-[2-(4-methylphenoxy)ethyl]amino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C37H41ClF2N8O4 — CID 118522657

IUPACN-[1-[2-[4-[butyl-[2-(4-methylphenoxy)ethyl]amino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCCCN(CCOc1ccc(C)cc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C37H41ClF2N8O4/c1-3-4-15-45(19-20-51-28-9-6-25(2)7-10-28)27-12-17-46(18-13-27)33(49)24-47-23-31(43-36(50)30-22-42-48-16-5-14-41-35(30)48)34(44-47)29-21-26(38)8-11-32(29)52-37(39)40/h5-11,14,16,21-23,27,37H,3-4,12-13,15,17-20,24H2,1-2H3,(H,43,50)
InChIKeyUOLLHOKAUPKEPG-UHFFFAOYSA-N
MW735.24 g/mol
LogP6.58
Rot. Bonds15

About N-[1-[2-[4-[butyl-[2-(4-methylphenoxy)ethyl]amino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-[2-[4-[butyl-[2-(4-methylphenoxy)ethyl]amino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522657) has the molecular formula C37H41ClF2N8O4 and a molecular weight of 735.24 g/mol. Its IUPAC name is N-[1-[2-[4-[butyl-[2-(4-methylphenoxy)ethyl]amino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[2-[4-[butyl-[2-(4-methylphenoxy)ethyl]amino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522657
Molecular FormulaC37H41ClF2N8O4
Molecular Weight735.24 g/mol
Exact Mass734.29
IUPAC NameN-[1-[2-[4-[butyl-[2-(4-methylphenoxy)ethyl]amino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCCCN(CCOc1ccc(C)cc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C37H41ClF2N8O4/c1-3-4-15-45(19-20-51-28-9-6-25(2)7-10-28)27-12-17-46(18-13-27)33(49)24-47-23-31(43-36(50)30-22-42-48-16-5-14-41-35(30)48)34(44-47)29-21-26(38)8-11-32(29)52-37(39)40/h5-11,14,16,21-23,27,37H,3-4,12-13,15,17-20,24H2,1-2H3,(H,43,50)
InChIKeyUOLLHOKAUPKEPG-UHFFFAOYSA-N
XLogP6.58
TPSA119.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.24
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[1-[2-[4-[butyl-[2-(4-methylphenoxy)ethyl]amino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-[butyl-[2-(4-methylphenoxy)ethyl]amino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-[2-[4-[butyl-[2-(4-methylphenoxy)ethyl]amino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522657) is N-[1-[2-[4-[butyl-[2-(4-methylphenoxy)ethyl]amino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1-[2-[4-[butyl-[2-(4-methylphenoxy)ethyl]amino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-[2-[4-[butyl-[2-(4-methylphenoxy)ethyl]amino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCCCN(CCOc1ccc(C)cc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.
What is the InChIKey of N-[1-[2-[4-[butyl-[2-(4-methylphenoxy)ethyl]amino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is UOLLHOKAUPKEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41ClF2N8O4/c1-3-4-15-45(19-20-51-28-9-6-25(2)7-10-28)27-12-17-46(18-13-27)33(49)24-47-23-31(43-36(50)30-22-42-48-16-5-14-41-35(30)48)34(44-47)29-21-26(38)8-11-32(29)52-37(39)40/h5-11,14,16,21-23,27,37H,3-4,12-13,15,17-20,24H2,1-2H3,(H,43,50).
What are the key properties of N-[1-[2-[4-[butyl-[2-(4-methylphenoxy)ethyl]amino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-[2-[4-[butyl-[2-(4-methylphenoxy)ethyl]amino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 735.24 g/mol, XLogP of 6.58, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[4-[butyl-[2-(4-methylphenoxy)ethyl]amino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).