N-[2-[(3R)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-fluorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide

C25H26F6N6O2 — CID 171362314

IUPACN-[2-[(3R)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-fluorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
SMILESCN1CCN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(Oc3ccccc3F)c2C(F)(F)F)C[C@H]1CN
InChIInChI=1S/C25H26F6N6O2/c1-35-10-11-36(13-15(35)12-32)23-17(33-24(38)18-8-9-37(34-18)14-21(27)28)6-7-20(22(23)25(29,30)31)39-19-5-3-2-4-16(19)26/h2-9,15,21H,10-14,32H2,1H3,(H,33,38)/t15-/m1/s1
InChIKeyMVSXYBFSIRIXIO-OAHLLOKOSA-N
MW556.51 g/mol
LogP4.43
Rot. Bonds8

About N-[2-[(3R)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-fluorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide

N-[2-[(3R)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-fluorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide (PubChem CID 171362314) has the molecular formula C25H26F6N6O2 and a molecular weight of 556.51 g/mol. Its IUPAC name is N-[2-[(3R)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-fluorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3R)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-fluorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
PubChem CID171362314
Molecular FormulaC25H26F6N6O2
Molecular Weight556.51 g/mol
Exact Mass556.20
IUPAC NameN-[2-[(3R)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-fluorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
SMILESCN1CCN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(Oc3ccccc3F)c2C(F)(F)F)C[C@H]1CN
InChIInChI=1S/C25H26F6N6O2/c1-35-10-11-36(13-15(35)12-32)23-17(33-24(38)18-8-9-37(34-18)14-21(27)28)6-7-20(22(23)25(29,30)31)39-19-5-3-2-4-16(19)26/h2-9,15,21H,10-14,32H2,1H3,(H,33,38)/t15-/m1/s1
InChIKeyMVSXYBFSIRIXIO-OAHLLOKOSA-N
XLogP4.43
TPSA88.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.51
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-fluorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[2-[(3R)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-fluorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide (CID 171362314) is N-[2-[(3R)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-fluorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-[(3R)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-fluorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[2-[(3R)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-fluorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide is CN1CCN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(Oc3ccccc3F)c2C(F)(F)F)C[C@H]1CN.
What is the InChIKey of N-[2-[(3R)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-fluorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The InChIKey is MVSXYBFSIRIXIO-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H26F6N6O2/c1-35-10-11-36(13-15(35)12-32)23-17(33-24(38)18-8-9-37(34-18)14-21(27)28)6-7-20(22(23)25(29,30)31)39-19-5-3-2-4-16(19)26/h2-9,15,21H,10-14,32H2,1H3,(H,33,38)/t15-/m1/s1.
What are the key properties of N-[2-[(3R)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-fluorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
N-[2-[(3R)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-fluorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide has a molecular weight of 556.51 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-fluorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 171362314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).