2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl chloride;1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide

C46H55ClF6N12O6 — CID 158399681

IUPAC2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl chloride;1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide
SMILESNC(=O)c1ccn(C(=O)N2CC3CN(Cc4ccc(N5CCOCC5)cc4C(F)(F)F)CC3C2)n1.NC(=O)c1ccn[nH]1.O=C(Cl)N1CC2CN(Cc3ccc(N4CCOCC4)cc3C(F)(F)F)CC2C1
InChIInChI=1S/C23H27F3N6O3.C19H23ClF3N3O2.C4H5N3O/c24-23(25,26)19-9-18(30-5-7-35-8-6-30)2-1-15(19)10-29-11-16-13-31(14-17(16)12-29)22(34)32-4-3-20(28-32)21(27)33;20-18(27)26-11-14-9-24(10-15(14)12-26)8-13-1-2-16(7-17(13)19(21,22)23)25-3-5-28-6-4-25;5-4(8)3-1-2-6-7-3/h1-4,9,16-17H,5-8,10-14H2,(H2,27,33);1-2,7,14-15H,3-6,8-12H2;1-2H,(H2,5,8)(H,6,7)
InChIKeyGXYKLDAYPQTFBM-UHFFFAOYSA-N
MW1021.46 g/mol
LogP4.64
Rot. Bonds8

About 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl chloride;1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide

2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl chloride;1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide (PubChem CID 158399681) has the molecular formula C46H55ClF6N12O6 and a molecular weight of 1021.46 g/mol. Its IUPAC name is 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl chloride;1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl chloride;1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide
PubChem CID158399681
Molecular FormulaC46H55ClF6N12O6
Molecular Weight1021.46 g/mol
Exact Mass1020.40
IUPAC Name2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl chloride;1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide
SMILESNC(=O)c1ccn(C(=O)N2CC3CN(Cc4ccc(N5CCOCC5)cc4C(F)(F)F)CC3C2)n1.NC(=O)c1ccn[nH]1.O=C(Cl)N1CC2CN(Cc3ccc(N4CCOCC4)cc3C(F)(F)F)CC2C1
InChIInChI=1S/C23H27F3N6O3.C19H23ClF3N3O2.C4H5N3O/c24-23(25,26)19-9-18(30-5-7-35-8-6-30)2-1-15(19)10-29-11-16-13-31(14-17(16)12-29)22(34)32-4-3-20(28-32)21(27)33;20-18(27)26-11-14-9-24(10-15(14)12-26)8-13-1-2-16(7-17(13)19(21,22)23)25-3-5-28-6-4-25;5-4(8)3-1-2-6-7-3/h1-4,9,16-17H,5-8,10-14H2,(H2,27,33);1-2,7,14-15H,3-6,8-12H2;1-2H,(H2,5,8)(H,6,7)
InChIKeyGXYKLDAYPQTFBM-UHFFFAOYSA-N
XLogP4.64
TPSA204.72 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.46
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl chloride;1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone
CID 158059673
1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carboxamide
CID 139417592
1-[2-[[4-(4-hydroxyoxan-4-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid
CID 138563152
4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(trifluoromethyl)phenyl]morpholine;tert-butyl 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 159955477
(4-aminopyrazol-1-yl)-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 145316160
4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide
CID 158172237
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 71657501
4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide
CID 161463439
4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl chloride;tert-butyl 1-[4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;ethoxyethane
CID 161436920
1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-methyl-4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 71657077
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 86566728
N-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]oxane-4-carboxamide
CID 51118166

Frequently Asked Questions

What is the IUPAC name of 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl chloride;1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide?
The IUPAC name of 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl chloride;1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide (CID 158399681) is 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl chloride;1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide.
What is the SMILES notation for 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl chloride;1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide?
The canonical SMILES for 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl chloride;1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide is NC(=O)c1ccn(C(=O)N2CC3CN(Cc4ccc(N5CCOCC5)cc4C(F)(F)F)CC3C2)n1.NC(=O)c1ccn[nH]1.O=C(Cl)N1CC2CN(Cc3ccc(N4CCOCC4)cc3C(F)(F)F)CC2C1.
What is the InChIKey of 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl chloride;1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide?
The InChIKey is GXYKLDAYPQTFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O3.C19H23ClF3N3O2.C4H5N3O/c24-23(25,26)19-9-18(30-5-7-35-8-6-30)2-1-15(19)10-29-11-16-13-31(14-17(16)12-29)22(34)32-4-3-20(28-32)21(27)33;20-18(27)26-11-14-9-24(10-15(14)12-26)8-13-1-2-16(7-17(13)19(21,22)23)25-3-5-28-6-4-25;5-4(8)3-1-2-6-7-3/h1-4,9,16-17H,5-8,10-14H2,(H2,27,33);1-2,7,14-15H,3-6,8-12H2;1-2H,(H2,5,8)(H,6,7).
What are the key properties of 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl chloride;1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide?
2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl chloride;1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide has a molecular weight of 1021.46 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl chloride;1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide is sourced from PubChem (CID 158399681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).