(3aR,4S,7R,7aS)-2-[4-methyl-6-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C16H13F3N4O3 — CID 51422474

IUPAC(3aR,4S,7R,7aS)-2-[4-methyl-6-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1cc(C(F)(F)F)nc2[nH]nc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3CC[C@@H]4O3)c12
InChIInChI=1S/C16H13F3N4O3/c1-5-4-8(16(17,18)19)20-12-9(5)13(22-21-12)23-14(24)10-6-2-3-7(26-6)11(10)15(23)25/h4,6-7,10-11H,2-3H2,1H3,(H,20,21,22)/t6-,7+,10-,11+
InChIKeyKQDWBQAGZRGCRP-BJPCUFFRSA-N
MW366.30 g/mol
LogP1.95
Rot. Bonds1

About (3aR,4S,7R,7aS)-2-[4-methyl-6-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4S,7R,7aS)-2-[4-methyl-6-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 51422474) has the molecular formula C16H13F3N4O3 and a molecular weight of 366.30 g/mol. Its IUPAC name is (3aR,4S,7R,7aS)-2-[4-methyl-6-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7R,7aS)-2-[4-methyl-6-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID51422474
Molecular FormulaC16H13F3N4O3
Molecular Weight366.30 g/mol
Exact Mass366.09
IUPAC Name(3aR,4S,7R,7aS)-2-[4-methyl-6-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1cc(C(F)(F)F)nc2[nH]nc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3CC[C@@H]4O3)c12
InChIInChI=1S/C16H13F3N4O3/c1-5-4-8(16(17,18)19)20-12-9(5)13(22-21-12)23-14(24)10-6-2-3-7(26-6)11(10)15(23)25/h4,6-7,10-11H,2-3H2,1H3,(H,20,21,22)/t6-,7+,10-,11+
InChIKeyKQDWBQAGZRGCRP-BJPCUFFRSA-N
XLogP1.95
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,4S,7R,7aS)-2-[4-methyl-6-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione with MolForge

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Related Compounds

(3aS,7aS)-2-[4-methyl-6-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98222588
(3aR,4S,7S,7aR)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98273632
2-[6-methyl-2-oxo-4-(trifluoromethyl)-1H-quinolin-7-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 69367085
(3aR,4R,7R,7aR)-2-(1,5-dimethylpyrazol-3-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 100725398
2-cyclopropyl-4-methyl-6-(trifluoromethyl)pyridin-3-amine
CID 139563775
2-pyrimidin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 44827728
(3aR,4S,7S,7aS)-2-pyrimidin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98090950
(3aR,4R,7R,7aR)-2-(2-methylsulfanylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98339947
(7S)-12-methyl-14-(trifluoromethyl)-17-thia-3,9,15-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-2,8-dione
CID 26433456
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135674880
methyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-1-methylpyrazole-5-carboxylate
CID 98222304
3-amino-N-cyclopropyl-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 4778662

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7R,7aS)-2-[4-methyl-6-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7R,7aS)-2-[4-methyl-6-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 51422474) is (3aR,4S,7R,7aS)-2-[4-methyl-6-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7R,7aS)-2-[4-methyl-6-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7R,7aS)-2-[4-methyl-6-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is Cc1cc(C(F)(F)F)nc2[nH]nc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3CC[C@@H]4O3)c12.
What is the InChIKey of (3aR,4S,7R,7aS)-2-[4-methyl-6-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is KQDWBQAGZRGCRP-BJPCUFFRSA-N. The full InChI is InChI=1S/C16H13F3N4O3/c1-5-4-8(16(17,18)19)20-12-9(5)13(22-21-12)23-14(24)10-6-2-3-7(26-6)11(10)15(23)25/h4,6-7,10-11H,2-3H2,1H3,(H,20,21,22)/t6-,7+,10-,11+.
What are the key properties of (3aR,4S,7R,7aS)-2-[4-methyl-6-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4S,7R,7aS)-2-[4-methyl-6-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 366.30 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7R,7aS)-2-[4-methyl-6-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 51422474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).