N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H27ClF2N8O3 — CID 118522447

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)N1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C26H27ClF2N8O3/c1-16(2)34-8-10-35(11-9-34)22(38)15-36-14-20(32-25(39)19-13-31-37-7-3-6-30-24(19)37)23(33-36)18-12-17(27)4-5-21(18)40-26(28)29/h3-7,12-14,16,26H,8-11,15H2,1-2H3,(H,32,39)
InChIKeyXYNHJWXLUMLLNN-UHFFFAOYSA-N
MW573.00 g/mol
LogP3.65
Rot. Bonds8

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522447) has the molecular formula C26H27ClF2N8O3 and a molecular weight of 573.00 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522447
Molecular FormulaC26H27ClF2N8O3
Molecular Weight573.00 g/mol
Exact Mass572.19
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)N1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C26H27ClF2N8O3/c1-16(2)34-8-10-35(11-9-34)22(38)15-36-14-20(32-25(39)19-13-31-37-7-3-6-30-24(19)37)23(33-36)18-12-17(27)4-5-21(18)40-26(28)29/h3-7,12-14,16,26H,8-11,15H2,1-2H3,(H,32,39)
InChIKeyXYNHJWXLUMLLNN-UHFFFAOYSA-N
XLogP3.65
TPSA109.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.00
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522447) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]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-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)N1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.
What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is XYNHJWXLUMLLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF2N8O3/c1-16(2)34-8-10-35(11-9-34)22(38)15-36-14-20(32-25(39)19-13-31-37-7-3-6-30-24(19)37)23(33-36)18-12-17(27)4-5-21(18)40-26(28)29/h3-7,12-14,16,26H,8-11,15H2,1-2H3,(H,32,39).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 573.00 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).