N-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C32H37F2N9O4S — CID 129164806

IUPACN-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(CC(=O)N2CCN(CCN3CCOCC3)CC2)nc1-c1cc(SC2CC2)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C32H37F2N9O4S/c33-32(34)47-27-5-4-23(48-22-2-3-22)18-24(27)29-26(37-31(45)25-19-36-43-7-1-6-35-30(25)43)20-42(38-29)21-28(44)41-12-10-39(11-13-41)8-9-40-14-16-46-17-15-40/h1,4-7,18-20,22,32H,2-3,8-17,21H2,(H,37,45)
InChIKeyRZOMUEAHXOQILC-UHFFFAOYSA-N
MW681.77 g/mol
LogP3.18
Rot. Bonds12

About N-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129164806) has the molecular formula C32H37F2N9O4S and a molecular weight of 681.77 g/mol. Its IUPAC name is N-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129164806
Molecular FormulaC32H37F2N9O4S
Molecular Weight681.77 g/mol
Exact Mass681.27
IUPAC NameN-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(CC(=O)N2CCN(CCN3CCOCC3)CC2)nc1-c1cc(SC2CC2)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C32H37F2N9O4S/c33-32(34)47-27-5-4-23(48-22-2-3-22)18-24(27)29-26(37-31(45)25-19-36-43-7-1-6-35-30(25)43)20-42(38-29)21-28(44)41-12-10-39(11-13-41)8-9-40-14-16-46-17-15-40/h1,4-7,18-20,22,32H,2-3,8-17,21H2,(H,37,45)
InChIKeyRZOMUEAHXOQILC-UHFFFAOYSA-N
XLogP3.18
TPSA122.36 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.77
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129164806) is N-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(CC(=O)N2CCN(CCN3CCOCC3)CC2)nc1-c1cc(SC2CC2)ccc1OC(F)F)c1cnn2cccnc12.
What is the InChIKey of N-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is RZOMUEAHXOQILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N9O4S/c33-32(34)47-27-5-4-23(48-22-2-3-22)18-24(27)29-26(37-31(45)25-19-36-43-7-1-6-35-30(25)43)20-42(38-29)21-28(44)41-12-10-39(11-13-41)8-9-40-14-16-46-17-15-40/h1,4-7,18-20,22,32H,2-3,8-17,21H2,(H,37,45).
What are the key properties of N-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 681.77 g/mol, XLogP of 3.18, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129164806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).