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

C33H39ClF2N10O4 — CID 118522499

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C)C(=O)CN1CCN(CC2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1
InChIInChI=1S/C33H39ClF2N10O4/c1-41(2)28(47)20-43-14-12-42(13-15-43)18-22-6-10-44(11-7-22)29(48)21-45-19-26(39-32(49)25-17-38-46-9-3-8-37-31(25)46)30(40-45)24-16-23(34)4-5-27(24)50-33(35)36/h3-5,8-9,16-17,19,22,33H,6-7,10-15,18,20-21H2,1-2H3,(H,39,49)
InChIKeyACZFEIZBIYUFFM-UHFFFAOYSA-N
MW713.19 g/mol
LogP3.04
Rot. Bonds11

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

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522499) has the molecular formula C33H39ClF2N10O4 and a molecular weight of 713.19 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522499
Molecular FormulaC33H39ClF2N10O4
Molecular Weight713.19 g/mol
Exact Mass712.28
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C)C(=O)CN1CCN(CC2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1
InChIInChI=1S/C33H39ClF2N10O4/c1-41(2)28(47)20-43-14-12-42(13-15-43)18-22-6-10-44(11-7-22)29(48)21-45-19-26(39-32(49)25-17-38-46-9-3-8-37-31(25)46)30(40-45)24-16-23(34)4-5-27(24)50-33(35)36/h3-5,8-9,16-17,19,22,33H,6-7,10-15,18,20-21H2,1-2H3,(H,39,49)
InChIKeyACZFEIZBIYUFFM-UHFFFAOYSA-N
XLogP3.04
TPSA133.44 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.19
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]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-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522499) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(C)C(=O)CN1CCN(CC2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1.
What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ACZFEIZBIYUFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClF2N10O4/c1-41(2)28(47)20-43-14-12-42(13-15-43)18-22-6-10-44(11-7-22)29(48)21-45-19-26(39-32(49)25-17-38-46-9-3-8-37-31(25)46)30(40-45)24-16-23(34)4-5-27(24)50-33(35)36/h3-5,8-9,16-17,19,22,33H,6-7,10-15,18,20-21H2,1-2H3,(H,39,49).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 713.19 g/mol, XLogP of 3.04, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).