N-methyl-N-[1-[2-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide

C27H33F3N6O3 — CID 135375460

IUPACN-methyl-N-[1-[2-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide
SMILESCC(=O)N(C)c1cnn(C(=O)N2CC3CN(Cc4ccc(N5C6CCC5COC6)cc4C(F)(F)F)CC3C2)c1
InChIInChI=1S/C27H33F3N6O3/c1-17(37)32(2)24-8-31-35(14-24)26(38)34-12-19-10-33(11-20(19)13-34)9-18-3-4-21(7-25(18)27(28,29)30)36-22-5-6-23(36)16-39-15-22/h3-4,7-8,14,19-20,22-23H,5-6,9-13,15-16H2,1-2H3
InChIKeyOGLMGNQIFSHMOS-UHFFFAOYSA-N
MW546.59 g/mol
LogP3.28
Rot. Bonds4

About N-methyl-N-[1-[2-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide

N-methyl-N-[1-[2-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide (PubChem CID 135375460) has the molecular formula C27H33F3N6O3 and a molecular weight of 546.59 g/mol. Its IUPAC name is N-methyl-N-[1-[2-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[1-[2-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide
PubChem CID135375460
Molecular FormulaC27H33F3N6O3
Molecular Weight546.59 g/mol
Exact Mass546.26
IUPAC NameN-methyl-N-[1-[2-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide
SMILESCC(=O)N(C)c1cnn(C(=O)N2CC3CN(Cc4ccc(N5C6CCC5COC6)cc4C(F)(F)F)CC3C2)c1
InChIInChI=1S/C27H33F3N6O3/c1-17(37)32(2)24-8-31-35(14-24)26(38)34-12-19-10-33(11-20(19)13-34)9-18-3-4-21(7-25(18)27(28,29)30)36-22-5-6-23(36)16-39-15-22/h3-4,7-8,14,19-20,22-23H,5-6,9-13,15-16H2,1-2H3
InChIKeyOGLMGNQIFSHMOS-UHFFFAOYSA-N
XLogP3.28
TPSA74.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.59
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-methyl-N-[1-[2-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide with MolForge

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Related Compounds

US10323038, Example 195
CID 135375597
US10323038, Example 100
CID 135375759
US10323038, Example 114
CID 135375805
US10323038, Example 131
CID 135375885
US10323038, Example 61
CID 135375913
US10323038, Example 228
CID 135375915
US10323038, Example 68
CID 135375942
US10323038, Example 124
CID 135375986
US10323038, Example 150
CID 138716572
US10323038, Example 151
CID 138716612
US10323038, Example 93
CID 138716591
N-methyl-N-[1-[2-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide
CID 135375466

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-[2-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide?
The IUPAC name of N-methyl-N-[1-[2-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide (CID 135375460) is N-methyl-N-[1-[2-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide.
What is the SMILES notation for N-methyl-N-[1-[2-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide?
The canonical SMILES for N-methyl-N-[1-[2-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide is CC(=O)N(C)c1cnn(C(=O)N2CC3CN(Cc4ccc(N5C6CCC5COC6)cc4C(F)(F)F)CC3C2)c1.
What is the InChIKey of N-methyl-N-[1-[2-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide?
The InChIKey is OGLMGNQIFSHMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N6O3/c1-17(37)32(2)24-8-31-35(14-24)26(38)34-12-19-10-33(11-20(19)13-34)9-18-3-4-21(7-25(18)27(28,29)30)36-22-5-6-23(36)16-39-15-22/h3-4,7-8,14,19-20,22-23H,5-6,9-13,15-16H2,1-2H3.
What are the key properties of N-methyl-N-[1-[2-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide?
N-methyl-N-[1-[2-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide has a molecular weight of 546.59 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-[2-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 135375460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).