3-[N-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide

C27H30F3N5O2 — CID 170980443

IUPAC3-[N-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
SMILESCC/C(=N\c1ccc(N2C[C@H]3CN(C)C[C@H]3C2)cc1)c1c(O)[nH]c2ccc(C(=O)NCC(F)(F)F)cc12
InChIInChI=1S/C27H30F3N5O2/c1-3-22(32-19-5-7-20(8-6-19)35-13-17-11-34(2)12-18(17)14-35)24-21-10-16(4-9-23(21)33-26(24)37)25(36)31-15-27(28,29)30/h4-10,17-18,33,37H,3,11-15H2,1-2H3,(H,31,36)/b32-22+/t17-,18+
InChIKeyWWTJLQMYBVMEFE-KLCUYUNRSA-N
MW513.56 g/mol
LogP4.69
Rot. Bonds6

About 3-[N-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide

3-[N-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide (PubChem CID 170980443) has the molecular formula C27H30F3N5O2 and a molecular weight of 513.56 g/mol. Its IUPAC name is 3-[N-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide.

Molecular Properties

Compound Name3-[N-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
PubChem CID170980443
Molecular FormulaC27H30F3N5O2
Molecular Weight513.56 g/mol
Exact Mass513.24
IUPAC Name3-[N-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
SMILESCC/C(=N\c1ccc(N2C[C@H]3CN(C)C[C@H]3C2)cc1)c1c(O)[nH]c2ccc(C(=O)NCC(F)(F)F)cc12
InChIInChI=1S/C27H30F3N5O2/c1-3-22(32-19-5-7-20(8-6-19)35-13-17-11-34(2)12-18(17)14-35)24-21-10-16(4-9-23(21)33-26(24)37)25(36)31-15-27(28,29)30/h4-10,17-18,33,37H,3,11-15H2,1-2H3,(H,31,36)/b32-22+/t17-,18+
InChIKeyWWTJLQMYBVMEFE-KLCUYUNRSA-N
XLogP4.69
TPSA83.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.56
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[N-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide with MolForge

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Related Compounds

3-[C-ethyl-N-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]carbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
CID 170980468
3-(C-ethyl-N-pyridin-3-ylcarbonimidoyl)-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
CID 170980308
3-[C-ethyl-N-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]carbonimidoyl]-2-hydroxy-N-methyl-1H-indole-5-carboxamide
CID 170980361
3-[(E)-N-[(E)-1-amino-2-[amino(propan-2-yl)amino]ethenyl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
CID 170980434
3-[N-[1-(difluoromethyl)pyrazol-4-yl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2-methylpropyl)-1H-indole-5-carboxamide
CID 170980354
3-[C-ethyl-N-(2-propan-2-yl-2H-inden-5-yl)carbonimidoyl]-2-hydroxy-N-(3,3,3-trifluoropropoxy)-1H-indole-5-carboxamide
CID 171468252
3-[N-[1-(1-cyclopentylpiperidin-4-yl)pyrazol-4-yl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2-methylpropyl)-1H-indole-5-carboxamide
CID 170980411
3-[C-ethyl-N-[1-(1-propan-2-ylazetidin-3-yl)pyrazol-4-yl]carbonimidoyl]-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]-1H-indole-5-carboxamide
CID 170980439
[3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-1H-indol-5-yl]-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 170980532
3-[C-ethyl-N-(2-propan-2-yl-1,5-dihydropyrazol-4-yl)carbonimidoyl]-2-hydroxy-N-[(1-methoxycyclopropyl)methyl]-1H-indole-5-carboxamide
CID 170980425
1-[3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-1H-indol-5-yl]ethanone
CID 170980351
4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-methylbenzamide
CID 177042401

Frequently Asked Questions

What is the IUPAC name of 3-[N-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide?
The IUPAC name of 3-[N-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide (CID 170980443) is 3-[N-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide.
What is the SMILES notation for 3-[N-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide?
The canonical SMILES for 3-[N-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide is CC/C(=N\c1ccc(N2C[C@H]3CN(C)C[C@H]3C2)cc1)c1c(O)[nH]c2ccc(C(=O)NCC(F)(F)F)cc12.
What is the InChIKey of 3-[N-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide?
The InChIKey is WWTJLQMYBVMEFE-KLCUYUNRSA-N. The full InChI is InChI=1S/C27H30F3N5O2/c1-3-22(32-19-5-7-20(8-6-19)35-13-17-11-34(2)12-18(17)14-35)24-21-10-16(4-9-23(21)33-26(24)37)25(36)31-15-27(28,29)30/h4-10,17-18,33,37H,3,11-15H2,1-2H3,(H,31,36)/b32-22+/t17-,18+.
What are the key properties of 3-[N-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide?
3-[N-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide has a molecular weight of 513.56 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide is sourced from PubChem (CID 170980443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).