N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C34H41F2N9O5S — CID 129178089

IUPACN-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)Sc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N(C)CC(=O)N4CCOCC4)CC3)cc2NC(=O)c2cnn3cccnc23)c1
InChIInChI=1S/C34H41F2N9O5S/c1-22(2)51-24-5-6-28(50-34(35)36)25(17-24)31-27(39-33(48)26-18-38-45-10-4-9-37-32(26)45)19-44(40-31)21-30(47)42-11-7-23(8-12-42)41(3)20-29(46)43-13-15-49-16-14-43/h4-6,9-10,17-19,22-23,34H,7-8,11-16,20-21H2,1-3H3,(H,39,48)
InChIKeyJMJYJVSKCROKGV-UHFFFAOYSA-N
MW725.82 g/mol
LogP3.73
Rot. Bonds12

About N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129178089) has the molecular formula C34H41F2N9O5S and a molecular weight of 725.82 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129178089
Molecular FormulaC34H41F2N9O5S
Molecular Weight725.82 g/mol
Exact Mass725.29
IUPAC NameN-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)Sc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N(C)CC(=O)N4CCOCC4)CC3)cc2NC(=O)c2cnn3cccnc23)c1
InChIInChI=1S/C34H41F2N9O5S/c1-22(2)51-24-5-6-28(50-34(35)36)25(17-24)31-27(39-33(48)26-18-38-45-10-4-9-37-32(26)45)19-44(40-31)21-30(47)42-11-7-23(8-12-42)41(3)20-29(46)43-13-15-49-16-14-43/h4-6,9-10,17-19,22-23,34H,7-8,11-16,20-21H2,1-3H3,(H,39,48)
InChIKeyJMJYJVSKCROKGV-UHFFFAOYSA-N
XLogP3.73
TPSA139.43 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.82
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]piperidin-1-yl]-2-oxoethyl]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-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129178089) is N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)Sc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N(C)CC(=O)N4CCOCC4)CC3)cc2NC(=O)c2cnn3cccnc23)c1.
What is the InChIKey of N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JMJYJVSKCROKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F2N9O5S/c1-22(2)51-24-5-6-28(50-34(35)36)25(17-24)31-27(39-33(48)26-18-38-45-10-4-9-37-32(26)45)19-44(40-31)21-30(47)42-11-7-23(8-12-42)41(3)20-29(46)43-13-15-49-16-14-43/h4-6,9-10,17-19,22-23,34H,7-8,11-16,20-21H2,1-3H3,(H,39,48).
What are the key properties of N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 725.82 g/mol, XLogP of 3.73, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129178089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).