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

C25H25F7N6O2 — CID 171362313

IUPACN-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2,4-difluorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
SMILESCN1CCN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(Oc3ccc(F)cc3F)c2C(F)(F)F)C[C@@H]1CN
InChIInChI=1S/C25H25F7N6O2/c1-36-8-9-37(12-15(36)11-33)23-17(34-24(39)18-6-7-38(35-18)13-21(28)29)3-5-20(22(23)25(30,31)32)40-19-4-2-14(26)10-16(19)27/h2-7,10,15,21H,8-9,11-13,33H2,1H3,(H,34,39)/t15-/m0/s1
InChIKeyJNTYFGMVJIOCKJ-HNNXBMFYSA-N
MW574.50 g/mol
LogP4.57
Rot. Bonds8

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

N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2,4-difluorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide (PubChem CID 171362313) has the molecular formula C25H25F7N6O2 and a molecular weight of 574.50 g/mol. Its IUPAC name is N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2,4-difluorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2,4-difluorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
PubChem CID171362313
Molecular FormulaC25H25F7N6O2
Molecular Weight574.50 g/mol
Exact Mass574.19
IUPAC NameN-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2,4-difluorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
SMILESCN1CCN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(Oc3ccc(F)cc3F)c2C(F)(F)F)C[C@@H]1CN
InChIInChI=1S/C25H25F7N6O2/c1-36-8-9-37(12-15(36)11-33)23-17(34-24(39)18-6-7-38(35-18)13-21(28)29)3-5-20(22(23)25(30,31)32)40-19-4-2-14(26)10-16(19)27/h2-7,10,15,21H,8-9,11-13,33H2,1H3,(H,34,39)/t15-/m0/s1
InChIKeyJNTYFGMVJIOCKJ-HNNXBMFYSA-N
XLogP4.57
TPSA88.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.50
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-yl-ethoxy)-phenyl]-3-trifluoromethyl-benzamide
CID 46833075
4-Fluoro-3-(((5-(1-methyl-1H-pyrazol-3-yl)pyridin-3-yl)methyl)amino)-N-(3-(trifluoromethoxy)phenyl)benzamide
CID 145925694
N-[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-yl-ethoxy)-phenyl]-4-trifluoromethyl-benzamide
CID 11503810
4-Fluoro-N-[3-(2-methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)-phenyl]-benzamide
CID 11531941
3-Fluoro-N-[3-(2-methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)-phenyl]-benzamide
CID 11553617
N-{4-[2-(4-Acetylpiperazin-1-yl)ethoxy]-3-(1-methyl-1H-pyrazol-5-yl)phenyl}-3-fluorobenzamide
CID 11655664
2,4-Difluoro-N-[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-yl-ethoxy)-phenyl]-benzamide
CID 46833073
3,4-Difluoro-N-[3-(2-methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-yl-ethoxy)-phenyl]-benzamide
CID 46833076
N-{3-(2-Methyl-2H-pyrazol-3-yl)-4-[2-(3-oxo-piperazin-1-yl)-ethoxy]-phenyl}-3-trifluoromethyl-benzamide
CID 46833077
N-{4-[2-(4-Acetylpiperazin-1-yl)ethoxy]-3-(1-methyl-1H-pyrazol-5-yl)phenyl}-3-(trifluoromethyl)benzamide
CID 46833371
N-[4-(2-aminoethoxy)-3-(2-methylpyrazol-3-yl)phenyl]-2-(4-fluorophenyl)-2-oxoacetamide
CID 23582760
1-[4-(difluoromethoxy)phenyl]-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrazole-3-carboxamide
CID 71087333

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2,4-difluorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2,4-difluorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide (CID 171362313) is N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2,4-difluorophenoxy)-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-(2,4-difluorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2,4-difluorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide is CN1CCN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(Oc3ccc(F)cc3F)c2C(F)(F)F)C[C@@H]1CN.
What is the InChIKey of N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2,4-difluorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The InChIKey is JNTYFGMVJIOCKJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H25F7N6O2/c1-36-8-9-37(12-15(36)11-33)23-17(34-24(39)18-6-7-38(35-18)13-21(28)29)3-5-20(22(23)25(30,31)32)40-19-4-2-14(26)10-16(19)27/h2-7,10,15,21H,8-9,11-13,33H2,1H3,(H,34,39)/t15-/m0/s1.
What are the key properties of N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2,4-difluorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2,4-difluorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide has a molecular weight of 574.50 g/mol, XLogP of 4.57, 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-(2,4-difluorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 171362313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).