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

C25H28F4N6O2 — CID 171362318

IUPAC1-(2,2-difluoroethyl)-N-[3-fluoro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]pyrazole-3-carboxamide
SMILESCNC[C@H]1CN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(Oc3ccccc3F)c2F)CCN1C
InChIInChI=1S/C25H28F4N6O2/c1-30-13-16-14-34(12-11-33(16)2)24-18(31-25(36)19-9-10-35(32-19)15-22(27)28)7-8-21(23(24)29)37-20-6-4-3-5-17(20)26/h3-10,16,22,30H,11-15H2,1-2H3,(H,31,36)/t16-/m0/s1
InChIKeyXTUISFOQWZVTEJ-INIZCTEOSA-N
MW520.53 g/mol
LogP3.81
Rot. Bonds9

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

1-(2,2-difluoroethyl)-N-[3-fluoro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]pyrazole-3-carboxamide (PubChem CID 171362318) has the molecular formula C25H28F4N6O2 and a molecular weight of 520.53 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-N-[3-fluoro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-N-[3-fluoro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]pyrazole-3-carboxamide
PubChem CID171362318
Molecular FormulaC25H28F4N6O2
Molecular Weight520.53 g/mol
Exact Mass520.22
IUPAC Name1-(2,2-difluoroethyl)-N-[3-fluoro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]pyrazole-3-carboxamide
SMILESCNC[C@H]1CN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(Oc3ccccc3F)c2F)CCN1C
InChIInChI=1S/C25H28F4N6O2/c1-30-13-16-14-34(12-11-33(16)2)24-18(31-25(36)19-9-10-35(32-19)15-22(27)28)7-8-21(23(24)29)37-20-6-4-3-5-17(20)26/h3-10,16,22,30H,11-15H2,1-2H3,(H,31,36)/t16-/m0/s1
InChIKeyXTUISFOQWZVTEJ-INIZCTEOSA-N
XLogP3.81
TPSA74.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.53
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(2,2-difluoroethyl)-N-[3-fluoro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]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

Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazole-3-carboxamide
CID 11837959
N-(3-methoxyphenyl)-1-methyl-1H-pyrazole-3-carboxamide
CID 903366
1-(2-(pyridin-4-yl)ethyl)-N-(3-(trifluoromethoxy)phenyl)-1H-pyrazole-5-carboxamide
CID 44431900
1-methyl-4-(pyridin-4-ylmethylamino)-N-(3-(trifluoromethoxy)phenyl)-1H-pyrazole-5-carboxamide
CID 44439467
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazole-5-carboxamide
CID 1509911
2-(((4-(Difluoromethoxy)-2-fluorophenyl)amino)methyl)-5-(3-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one
CID 118574988
2-(((4-(Difluoromethoxy)-2-fluorophenyl)amino)methyl)-5-(3-methoxyphenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5h)-one
CID 118575032
2-(((4-(Difluoromethoxy)-3-fluorophenyl)amino)methyl)-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5h)-one
CID 118575078
2-(((3-(Difluoromethoxy)phenyl)amino)methyl)-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5h)-one
CID 118575134
2-(((4-(Difluoromethoxy)-2-fluorophenyl)amino)methyl)-5-(2-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5h)-one
CID 118575181
N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-methylpyrazole-3-carboxamide
CID 135349202
5-(3-Fluoro-5-methoxyphenyl)-2-(((4-methoxyphenyl)(methyl)amino)methyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5h)-one
CID 118575016

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-N-[3-fluoro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-(2,2-difluoroethyl)-N-[3-fluoro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]pyrazole-3-carboxamide (CID 171362318) is 1-(2,2-difluoroethyl)-N-[3-fluoro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,2-difluoroethyl)-N-[3-fluoro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(2,2-difluoroethyl)-N-[3-fluoro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]pyrazole-3-carboxamide is CNC[C@H]1CN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(Oc3ccccc3F)c2F)CCN1C.
What is the InChIKey of 1-(2,2-difluoroethyl)-N-[3-fluoro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]pyrazole-3-carboxamide?
The InChIKey is XTUISFOQWZVTEJ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H28F4N6O2/c1-30-13-16-14-34(12-11-33(16)2)24-18(31-25(36)19-9-10-35(32-19)15-22(27)28)7-8-21(23(24)29)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 1-(2,2-difluoroethyl)-N-[3-fluoro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]pyrazole-3-carboxamide?
1-(2,2-difluoroethyl)-N-[3-fluoro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]pyrazole-3-carboxamide has a molecular weight of 520.53 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-N-[3-fluoro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 171362318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).