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

C29H31ClF2N8O4 — CID 118522356

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(oxan-4-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(CC(=O)N2CCN(CC3CCOCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C29H31ClF2N8O4/c30-20-2-3-24(44-29(31)32)21(14-20)26-23(35-28(42)22-15-34-40-7-1-6-33-27(22)40)17-39(36-26)18-25(41)38-10-8-37(9-11-38)16-19-4-12-43-13-5-19/h1-3,6-7,14-15,17,19,29H,4-5,8-13,16,18H2,(H,35,42)
InChIKeyVNTJYDIYOVCOQM-UHFFFAOYSA-N
MW629.07 g/mol
LogP3.67
Rot. Bonds9

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

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(oxan-4-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522356) has the molecular formula C29H31ClF2N8O4 and a molecular weight of 629.07 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(oxan-4-ylmethyl)piperazin-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-(oxan-4-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522356
Molecular FormulaC29H31ClF2N8O4
Molecular Weight629.07 g/mol
Exact Mass628.21
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(oxan-4-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(CC(=O)N2CCN(CC3CCOCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C29H31ClF2N8O4/c30-20-2-3-24(44-29(31)32)21(14-20)26-23(35-28(42)22-15-34-40-7-1-6-33-27(22)40)17-39(36-26)18-25(41)38-10-8-37(9-11-38)16-19-4-12-43-13-5-19/h1-3,6-7,14-15,17,19,29H,4-5,8-13,16,18H2,(H,35,42)
InChIKeyVNTJYDIYOVCOQM-UHFFFAOYSA-N
XLogP3.67
TPSA119.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.07
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(oxan-4-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(oxan-4-ylmethyl)piperazin-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-(oxan-4-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522356) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(oxan-4-ylmethyl)piperazin-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-(oxan-4-ylmethyl)piperazin-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-(oxan-4-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(CC(=O)N2CCN(CC3CCOCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.
What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(oxan-4-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is VNTJYDIYOVCOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF2N8O4/c30-20-2-3-24(44-29(31)32)21(14-20)26-23(35-28(42)22-15-34-40-7-1-6-33-27(22)40)17-39(36-26)18-25(41)38-10-8-37(9-11-38)16-19-4-12-43-13-5-19/h1-3,6-7,14-15,17,19,29H,4-5,8-13,16,18H2,(H,35,42).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(oxan-4-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(oxan-4-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 629.07 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(oxan-4-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).