1-[2-oxo-6-(trifluoromethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide

C20H21F3N4O3 — CID 151597323

IUPAC1-[2-oxo-6-(trifluoromethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(N3CC4CC(=O)NC4C3C(F)(F)F)nccc2cc1C(N)=O
InChIInChI=1S/C20H21F3N4O3/c1-9(2)30-14-7-12-10(5-13(14)18(24)29)3-4-25-19(12)27-8-11-6-15(28)26-16(11)17(27)20(21,22)23/h3-5,7,9,11,16-17H,6,8H2,1-2H3,(H2,24,29)(H,26,28)
InChIKeyQJSWEGWXIMTLSM-UHFFFAOYSA-N
MW422.41 g/mol
LogP2.38
Rot. Bonds4

About 1-[2-oxo-6-(trifluoromethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide

1-[2-oxo-6-(trifluoromethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide (PubChem CID 151597323) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is 1-[2-oxo-6-(trifluoromethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[2-oxo-6-(trifluoromethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide
PubChem CID151597323
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Name1-[2-oxo-6-(trifluoromethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(N3CC4CC(=O)NC4C3C(F)(F)F)nccc2cc1C(N)=O
InChIInChI=1S/C20H21F3N4O3/c1-9(2)30-14-7-12-10(5-13(14)18(24)29)3-4-25-19(12)27-8-11-6-15(28)26-16(11)17(27)20(21,22)23/h3-5,7,9,11,16-17H,6,8H2,1-2H3,(H2,24,29)(H,26,28)
InChIKeyQJSWEGWXIMTLSM-UHFFFAOYSA-N
XLogP2.38
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-oxo-6-(trifluoromethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide with MolForge

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Related Compounds

US10329302, Example 345
CID 118414136
US10329302, Example 367
CID 118414139
US10329302, Example 170
CID 118414158
US10329302, Example 375
CID 118414187
US10329302, Example 370
CID 118414249
US10329302, Example 201
CID 118414490
US10329302, Example 347
CID 118414736
US10329302, Example 183
CID 118414764
US10329302, Example 128
CID 118414793
US10329302, Example 358
CID 118414820
2-{5-[(2-Ethoxynaphthalen-1-yl)carbonyl]hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl}quinoxaline
CID 67116712
(2-Ethoxynaphthalen-1-yl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90445463

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-6-(trifluoromethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[2-oxo-6-(trifluoromethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide (CID 151597323) is 1-[2-oxo-6-(trifluoromethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[2-oxo-6-(trifluoromethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[2-oxo-6-(trifluoromethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide is CC(C)Oc1cc2c(N3CC4CC(=O)NC4C3C(F)(F)F)nccc2cc1C(N)=O.
What is the InChIKey of 1-[2-oxo-6-(trifluoromethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The InChIKey is QJSWEGWXIMTLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c1-9(2)30-14-7-12-10(5-13(14)18(24)29)3-4-25-19(12)27-8-11-6-15(28)26-16(11)17(27)20(21,22)23/h3-5,7,9,11,16-17H,6,8H2,1-2H3,(H2,24,29)(H,26,28).
What are the key properties of 1-[2-oxo-6-(trifluoromethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide?
1-[2-oxo-6-(trifluoromethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide has a molecular weight of 422.41 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-6-(trifluoromethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide is sourced from PubChem (CID 151597323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).