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

C25H33F5N6O — CID 171362311

IUPACN-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
SMILESCNC[C@H]1CN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(C3CCCC3)c2C(F)(F)F)CCN1C
InChIInChI=1S/C25H33F5N6O/c1-31-13-17-14-35(12-11-34(17)2)23-19(32-24(37)20-9-10-36(33-20)15-21(26)27)8-7-18(16-5-3-4-6-16)22(23)25(28,29)30/h7-10,16-17,21,31H,3-6,11-15H2,1-2H3,(H,32,37)/t17-/m0/s1
InChIKeyXACWIEUYTSGMSJ-KRWDZBQOSA-N
MW528.57 g/mol
LogP4.42
Rot. Bonds8

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

N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide (PubChem CID 171362311) has the molecular formula C25H33F5N6O and a molecular weight of 528.57 g/mol. Its IUPAC name is N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
PubChem CID171362311
Molecular FormulaC25H33F5N6O
Molecular Weight528.57 g/mol
Exact Mass528.26
IUPAC NameN-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
SMILESCNC[C@H]1CN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(C3CCCC3)c2C(F)(F)F)CCN1C
InChIInChI=1S/C25H33F5N6O/c1-31-13-17-14-35(12-11-34(17)2)23-19(32-24(37)20-9-10-36(33-20)15-21(26)27)8-7-18(16-5-3-4-6-16)22(23)25(28,29)30/h7-10,16-17,21,31H,3-6,11-15H2,1-2H3,(H,32,37)/t17-/m0/s1
InChIKeyXACWIEUYTSGMSJ-KRWDZBQOSA-N
XLogP4.42
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.57
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide (CID 171362311) is N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide is CNC[C@H]1CN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(C3CCCC3)c2C(F)(F)F)CCN1C.
What is the InChIKey of N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The InChIKey is XACWIEUYTSGMSJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H33F5N6O/c1-31-13-17-14-35(12-11-34(17)2)23-19(32-24(37)20-9-10-36(33-20)15-21(26)27)8-7-18(16-5-3-4-6-16)22(23)25(28,29)30/h7-10,16-17,21,31H,3-6,11-15H2,1-2H3,(H,32,37)/t17-/m0/s1.
What are the key properties of N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide has a molecular weight of 528.57 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 171362311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).