N-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[3-[4-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxopropyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C37H46F2N10O4S — CID 139421614

IUPACN-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[3-[4-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxopropyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C)C(=O)CN1CCN(CC2CCN(C(=O)CCn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(SC5CC5)ccc4OC(F)F)n3)CC2)CC1
InChIInChI=1S/C37H46F2N10O4S/c1-44(2)33(51)24-46-18-16-45(17-19-46)22-25-8-13-47(14-9-25)32(50)10-15-48-23-30(42-36(52)29-21-41-49-12-3-11-40-35(29)49)34(43-48)28-20-27(54-26-4-5-26)6-7-31(28)53-37(38)39/h3,6-7,11-12,20-21,23,25-26,37H,4-5,8-10,13-19,22,24H2,1-2H3,(H,42,52)
InChIKeyYANOCSMXXDFQIM-UHFFFAOYSA-N
MW764.90 g/mol
LogP4.04
Rot. Bonds14

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

N-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[3-[4-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxopropyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 139421614) has the molecular formula C37H46F2N10O4S and a molecular weight of 764.90 g/mol. Its IUPAC name is N-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[3-[4-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxopropyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[3-[4-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxopropyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID139421614
Molecular FormulaC37H46F2N10O4S
Molecular Weight764.90 g/mol
Exact Mass764.34
IUPAC NameN-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[3-[4-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxopropyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C)C(=O)CN1CCN(CC2CCN(C(=O)CCn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(SC5CC5)ccc4OC(F)F)n3)CC2)CC1
InChIInChI=1S/C37H46F2N10O4S/c1-44(2)33(51)24-46-18-16-45(17-19-46)22-25-8-13-47(14-9-25)32(50)10-15-48-23-30(42-36(52)29-21-41-49-12-3-11-40-35(29)49)34(43-48)28-20-27(54-26-4-5-26)6-7-31(28)53-37(38)39/h3,6-7,11-12,20-21,23,25-26,37H,4-5,8-10,13-19,22,24H2,1-2H3,(H,42,52)
InChIKeyYANOCSMXXDFQIM-UHFFFAOYSA-N
XLogP4.04
TPSA133.44 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.90
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze N-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[3-[4-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxopropyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

N-[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129177975
N-[1-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146626357
N-[3-[2-(difluoromethoxy)-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135379156
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129177990
N-[1-[2-[4-[[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-5-methylsulfanylphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;fluoromethanol
CID 145317221
N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135191775
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129164794
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129178058
N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 142477399
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129164837
N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-oxo-2-[4-[4-(2-oxoethyl)piperazin-1-yl]piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 139421572
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129178222

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[3-[4-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxopropyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[3-[4-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxopropyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 139421614) is N-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[3-[4-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxopropyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[3-[4-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxopropyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[3-[4-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxopropyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(C)C(=O)CN1CCN(CC2CCN(C(=O)CCn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(SC5CC5)ccc4OC(F)F)n3)CC2)CC1.
What is the InChIKey of N-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[3-[4-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxopropyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is YANOCSMXXDFQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46F2N10O4S/c1-44(2)33(51)24-46-18-16-45(17-19-46)22-25-8-13-47(14-9-25)32(50)10-15-48-23-30(42-36(52)29-21-41-49-12-3-11-40-35(29)49)34(43-48)28-20-27(54-26-4-5-26)6-7-31(28)53-37(38)39/h3,6-7,11-12,20-21,23,25-26,37H,4-5,8-10,13-19,22,24H2,1-2H3,(H,42,52).
What are the key properties of N-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[3-[4-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxopropyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[3-[4-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxopropyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 764.90 g/mol, XLogP of 4.04, 14 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-[3-[4-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxopropyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 139421614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).