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

C26H28F6N6O2 — CID 171362316

IUPAC1-(2,2-difluoroethyl)-N-[4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESCNC[C@H]1CN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(Oc3ccccc3F)c2C(F)(F)F)CCN1C
InChIInChI=1S/C26H28F6N6O2/c1-33-13-16-14-37(12-11-36(16)2)24-18(34-25(39)19-9-10-38(35-19)15-22(28)29)7-8-21(23(24)26(30,31)32)40-20-6-4-3-5-17(20)27/h3-10,16,22,33H,11-15H2,1-2H3,(H,34,39)/t16-/m0/s1
InChIKeyWCPGXAWWQRAINF-INIZCTEOSA-N
MW570.54 g/mol
LogP4.69
Rot. Bonds9

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

1-(2,2-difluoroethyl)-N-[4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 171362316) has the molecular formula C26H28F6N6O2 and a molecular weight of 570.54 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-N-[4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-N-[4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
PubChem CID171362316
Molecular FormulaC26H28F6N6O2
Molecular Weight570.54 g/mol
Exact Mass570.22
IUPAC Name1-(2,2-difluoroethyl)-N-[4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESCNC[C@H]1CN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(Oc3ccccc3F)c2C(F)(F)F)CCN1C
InChIInChI=1S/C26H28F6N6O2/c1-33-13-16-14-37(12-11-36(16)2)24-18(34-25(39)19-9-10-38(35-19)15-22(28)29)7-8-21(23(24)26(30,31)32)40-20-6-4-3-5-17(20)27/h3-10,16,22,33H,11-15H2,1-2H3,(H,34,39)/t16-/m0/s1
InChIKeyWCPGXAWWQRAINF-INIZCTEOSA-N
XLogP4.69
TPSA74.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.54
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-N-[4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-(2,2-difluoroethyl)-N-[4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (CID 171362316) is 1-(2,2-difluoroethyl)-N-[4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,2-difluoroethyl)-N-[4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(2,2-difluoroethyl)-N-[4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is CNC[C@H]1CN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(Oc3ccccc3F)c2C(F)(F)F)CCN1C.
What is the InChIKey of 1-(2,2-difluoroethyl)-N-[4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is WCPGXAWWQRAINF-INIZCTEOSA-N. The full InChI is InChI=1S/C26H28F6N6O2/c1-33-13-16-14-37(12-11-36(16)2)24-18(34-25(39)19-9-10-38(35-19)15-22(28)29)7-8-21(23(24)26(30,31)32)40-20-6-4-3-5-17(20)27/h3-10,16,22,33H,11-15H2,1-2H3,(H,34,39)/t16-/m0/s1.
What are the key properties of 1-(2,2-difluoroethyl)-N-[4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
1-(2,2-difluoroethyl)-N-[4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 570.54 g/mol, XLogP of 4.69, 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-[4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 171362316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).