N-[6-[(3R,8aR)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide;hydrochloride

C33H36ClF7N4O2 — CID 86642510

IUPACN-[6-[(3R,8aR)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide;hydrochloride
SMILESCc1cc(F)ccc1-c1cc(N2C[C@H]3CCCN3C[C@@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C33H35F7N4O2.ClH/c1-19-10-23(34)7-8-26(19)27-14-29(44-17-24-6-5-9-43(24)16-25(44)18-45)41-15-28(27)42(4)30(46)31(2,3)20-11-21(32(35,36)37)13-22(12-20)33(38,39)40;/h7-8,10-15,24-25,45H,5-6,9,16-18H2,1-4H3;1H/t24-,25-;/m1./s1
InChIKeyYPCFPMARTSEESB-JIMLSGQQSA-N
MW689.12 g/mol
LogP7.24
Rot. Bonds6

About N-[6-[(3R,8aR)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide;hydrochloride

N-[6-[(3R,8aR)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide;hydrochloride (PubChem CID 86642510) has the molecular formula C33H36ClF7N4O2 and a molecular weight of 689.12 g/mol. Its IUPAC name is N-[6-[(3R,8aR)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[6-[(3R,8aR)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide;hydrochloride
PubChem CID86642510
Molecular FormulaC33H36ClF7N4O2
Molecular Weight689.12 g/mol
Exact Mass688.24
IUPAC NameN-[6-[(3R,8aR)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide;hydrochloride
SMILESCc1cc(F)ccc1-c1cc(N2C[C@H]3CCCN3C[C@@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C33H35F7N4O2.ClH/c1-19-10-23(34)7-8-26(19)27-14-29(44-17-24-6-5-9-43(24)16-25(44)18-45)41-15-28(27)42(4)30(46)31(2,3)20-11-21(32(35,36)37)13-22(12-20)33(38,39)40;/h7-8,10-15,24-25,45H,5-6,9,16-18H2,1-4H3;1H/t24-,25-;/m1./s1
InChIKeyYPCFPMARTSEESB-JIMLSGQQSA-N
XLogP7.24
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.12
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[6-[(3R,8aR)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide;hydrochloride with MolForge

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Related Compounds

N-[6-[(7S,9aS)-7-(fluoromethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 59215891
N-[6-[(7R,9aR)-7-ethyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 59215881
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
CID 87306136
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[2-(hydroxymethyl)-4-oxopyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
CID 87304884
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[7-(methoxymethyl)-2,2-dioxo-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-8-yl]-3-pyridinyl]-N,2-dimethylpropanamide
CID 73230359
2-(3,5-dichlorophenyl)-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
CID 67195413
[1-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]pyrrolidin-2-yl]methyl N,N-dimethylcarbamate
CID 87304236
N-[6-[(2S)-2-[(1S)-1-amino-2-oxopropyl]pyrrolidin-1-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 174511526
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl)-3-pyridinyl]-N,2-dimethylpropanamide
CID 58375767
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-fluoro-2-(hydroxymethyl)phenyl]-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
CID 87304024
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-formylphenyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
CID 86597690
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
CID 86597702

Frequently Asked Questions

What is the IUPAC name of N-[6-[(3R,8aR)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide;hydrochloride?
The IUPAC name of N-[6-[(3R,8aR)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide;hydrochloride (CID 86642510) is N-[6-[(3R,8aR)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide;hydrochloride.
What is the SMILES notation for N-[6-[(3R,8aR)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide;hydrochloride?
The canonical SMILES for N-[6-[(3R,8aR)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide;hydrochloride is Cc1cc(F)ccc1-c1cc(N2C[C@H]3CCCN3C[C@@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of N-[6-[(3R,8aR)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide;hydrochloride?
The InChIKey is YPCFPMARTSEESB-JIMLSGQQSA-N. The full InChI is InChI=1S/C33H35F7N4O2.ClH/c1-19-10-23(34)7-8-26(19)27-14-29(44-17-24-6-5-9-43(24)16-25(44)18-45)41-15-28(27)42(4)30(46)31(2,3)20-11-21(32(35,36)37)13-22(12-20)33(38,39)40;/h7-8,10-15,24-25,45H,5-6,9,16-18H2,1-4H3;1H/t24-,25-;/m1./s1.
What are the key properties of N-[6-[(3R,8aR)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide;hydrochloride?
N-[6-[(3R,8aR)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide;hydrochloride has a molecular weight of 689.12 g/mol, XLogP of 7.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(3R,8aR)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide;hydrochloride is sourced from PubChem (CID 86642510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).