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

C25H26ClF5N6O2 — CID 169088389

IUPACN-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
SMILESCN1CCN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(Oc3ccccc3Cl)c2C(F)(F)F)C[C@@H]1CN
InChIInChI=1S/C25H26ClF5N6O2/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-/m0/s1
InChIKeyONLHRXLIKGWWJC-HNNXBMFYSA-N
MW572.97 g/mol
LogP4.94
Rot. Bonds8

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

N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide (PubChem CID 169088389) has the molecular formula C25H26ClF5N6O2 and a molecular weight of 572.97 g/mol. Its IUPAC name is N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
PubChem CID169088389
Molecular FormulaC25H26ClF5N6O2
Molecular Weight572.97 g/mol
Exact Mass572.17
IUPAC NameN-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
SMILESCN1CCN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(Oc3ccccc3Cl)c2C(F)(F)F)C[C@@H]1CN
InChIInChI=1S/C25H26ClF5N6O2/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-/m0/s1
InChIKeyONLHRXLIKGWWJC-HNNXBMFYSA-N
XLogP4.94
TPSA88.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.97
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

US20240043403, Example 109
CID 169088373
US20240043403, Example 1
CID 169088374
US20240043403, Example 86
CID 169088377
US20240043403, Example 29
CID 169088379
US20240043403, Example 45
CID 169088383
US20240043403, Example 112
CID 169088391
US20240043403, Example 20
CID 169088392
US20240043403, Example 47
CID 169088393
US20240043403, Example 5
CID 170244836
US20240043403, Example 17
CID 170244891
US20240043403, Example 7
CID 170690066
US20240043403, Example 6
CID 170690081

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide (CID 169088389) is N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide is CN1CCN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(Oc3ccccc3Cl)c2C(F)(F)F)C[C@@H]1CN.
What is the InChIKey of N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The InChIKey is ONLHRXLIKGWWJC-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H26ClF5N6O2/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-/m0/s1.
What are the key properties of N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide has a molecular weight of 572.97 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 169088389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).