N-methyl-N-[1-[2-[(2,4,5-trifluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide

C20H22F3N5O2 — CID 135375696

IUPACN-methyl-N-[1-[2-[(2,4,5-trifluorophenyl)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(Cc4cc(F)c(F)cc4F)CC3C2)c1
InChIInChI=1S/C20H22F3N5O2/c1-12(29)25(2)16-5-24-28(11-16)20(30)27-9-14-7-26(8-15(14)10-27)6-13-3-18(22)19(23)4-17(13)21/h3-5,11,14-15H,6-10H2,1-2H3
InChIKeyBJKQXYFQDZTFAK-UHFFFAOYSA-N
MW421.42 g/mol
LogP2.32
Rot. Bonds3

About N-methyl-N-[1-[2-[(2,4,5-trifluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide

N-methyl-N-[1-[2-[(2,4,5-trifluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide (PubChem CID 135375696) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is N-methyl-N-[1-[2-[(2,4,5-trifluorophenyl)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-[(2,4,5-trifluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide
PubChem CID135375696
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC NameN-methyl-N-[1-[2-[(2,4,5-trifluorophenyl)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(Cc4cc(F)c(F)cc4F)CC3C2)c1
InChIInChI=1S/C20H22F3N5O2/c1-12(29)25(2)16-5-24-28(11-16)20(30)27-9-14-7-26(8-15(14)10-27)6-13-3-18(22)19(23)4-17(13)21/h3-5,11,14-15H,6-10H2,1-2H3
InChIKeyBJKQXYFQDZTFAK-UHFFFAOYSA-N
XLogP2.32
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-methyl-N-[1-[2-[(2,4,5-trifluorophenyl)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

US10689345, Example 245
CID 122590857
US10323038, Example 116
CID 135375447
US10323038, Example 64
CID 135375499
US10323038, Example 14
CID 135375500
US10323038, Example 70
CID 135375561
US10323038, Example 191
CID 135375584
US10323038, Example 198
CID 135375596
US10323038, Example 98
CID 135375605
US10323038, Example 182
CID 135375618
US10323038, Example 122
CID 135375641
US10323038, Example 26
CID 135375656
US10323038, Example 58
CID 135375662

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-[2-[(2,4,5-trifluorophenyl)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-[(2,4,5-trifluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide (CID 135375696) is N-methyl-N-[1-[2-[(2,4,5-trifluorophenyl)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-[(2,4,5-trifluorophenyl)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-[(2,4,5-trifluorophenyl)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(Cc4cc(F)c(F)cc4F)CC3C2)c1.
What is the InChIKey of N-methyl-N-[1-[2-[(2,4,5-trifluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide?
The InChIKey is BJKQXYFQDZTFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O2/c1-12(29)25(2)16-5-24-28(11-16)20(30)27-9-14-7-26(8-15(14)10-27)6-13-3-18(22)19(23)4-17(13)21/h3-5,11,14-15H,6-10H2,1-2H3.
What are the key properties of N-methyl-N-[1-[2-[(2,4,5-trifluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide?
N-methyl-N-[1-[2-[(2,4,5-trifluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide has a molecular weight of 421.42 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-[2-[(2,4,5-trifluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 135375696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).