N-[3-chloro-4-(2-chlorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide

C25H28Cl2F2N6O2 — CID 171362319

IUPACN-[3-chloro-4-(2-chlorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
SMILESCNC[C@H]1CN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(Oc3ccccc3Cl)c2Cl)CCN1C
InChIInChI=1S/C25H28Cl2F2N6O2/c1-30-13-16-14-34(12-11-33(16)2)24-18(31-25(36)19-9-10-35(32-19)15-22(28)29)7-8-21(23(24)27)37-20-6-4-3-5-17(20)26/h3-10,16,22,30H,11-15H2,1-2H3,(H,31,36)/t16-/m0/s1
InChIKeyBKEMAHHIASPAIB-INIZCTEOSA-N
MW553.44 g/mol
LogP4.84
Rot. Bonds9

About N-[3-chloro-4-(2-chlorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide

N-[3-chloro-4-(2-chlorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide (PubChem CID 171362319) has the molecular formula C25H28Cl2F2N6O2 and a molecular weight of 553.44 g/mol. Its IUPAC name is N-[3-chloro-4-(2-chlorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(2-chlorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
PubChem CID171362319
Molecular FormulaC25H28Cl2F2N6O2
Molecular Weight553.44 g/mol
Exact Mass552.16
IUPAC NameN-[3-chloro-4-(2-chlorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
SMILESCNC[C@H]1CN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(Oc3ccccc3Cl)c2Cl)CCN1C
InChIInChI=1S/C25H28Cl2F2N6O2/c1-30-13-16-14-34(12-11-33(16)2)24-18(31-25(36)19-9-10-35(32-19)15-22(28)29)7-8-21(23(24)27)37-20-6-4-3-5-17(20)26/h3-10,16,22,30H,11-15H2,1-2H3,(H,31,36)/t16-/m0/s1
InChIKeyBKEMAHHIASPAIB-INIZCTEOSA-N
XLogP4.84
TPSA74.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.44
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-chloro-4-(2-chlorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-(2,2-difluoroethyl)pyrazole-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-chloro-4-(2-chlorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[3-chloro-4-(2-chlorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide (CID 171362319) is N-[3-chloro-4-(2-chlorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(2-chlorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[3-chloro-4-(2-chlorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide is CNC[C@H]1CN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(Oc3ccccc3Cl)c2Cl)CCN1C.
What is the InChIKey of N-[3-chloro-4-(2-chlorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The InChIKey is BKEMAHHIASPAIB-INIZCTEOSA-N. The full InChI is InChI=1S/C25H28Cl2F2N6O2/c1-30-13-16-14-34(12-11-33(16)2)24-18(31-25(36)19-9-10-35(32-19)15-22(28)29)7-8-21(23(24)27)37-20-6-4-3-5-17(20)26/h3-10,16,22,30H,11-15H2,1-2H3,(H,31,36)/t16-/m0/s1.
What are the key properties of N-[3-chloro-4-(2-chlorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
N-[3-chloro-4-(2-chlorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide has a molecular weight of 553.44 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(2-chlorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 171362319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).