(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

C16H15F3N4O2 — CID 98222588

IUPAC(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
SMILESCc1cc(C(F)(F)F)nc2[nH]nc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c12
InChIInChI=1S/C16H15F3N4O2/c1-7-6-10(16(17,18)19)20-12-11(7)13(22-21-12)23-14(24)8-4-2-3-5-9(8)15(23)25/h6,8-9H,2-5H2,1H3,(H,20,21,22)/t8-,9-/m0/s1
InChIKeyTXQOZJQWANQFQD-IUCAKERBSA-N
MW352.32 g/mol
LogP2.96
Rot. Bonds1

About (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

(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 (PubChem CID 98222588) has the molecular formula C16H15F3N4O2 and a molecular weight of 352.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98222588
Molecular FormulaC16H15F3N4O2
Molecular Weight352.32 g/mol
Exact Mass352.11
IUPAC Name(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
SMILESCc1cc(C(F)(F)F)nc2[nH]nc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c12
InChIInChI=1S/C16H15F3N4O2/c1-7-6-10(16(17,18)19)20-12-11(7)13(22-21-12)23-14(24)8-4-2-3-5-9(8)15(23)25/h6,8-9H,2-5H2,1H3,(H,20,21,22)/t8-,9-/m0/s1
InChIKeyTXQOZJQWANQFQD-IUCAKERBSA-N
XLogP2.96
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C(F)(F)F)nc2[nH]nc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c12.
What is the InChIKey of (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?
The InChIKey is TXQOZJQWANQFQD-IUCAKERBSA-N. The full InChI is InChI=1S/C16H15F3N4O2/c1-7-6-10(16(17,18)19)20-12-11(7)13(22-21-12)23-14(24)8-4-2-3-5-9(8)15(23)25/h6,8-9H,2-5H2,1H3,(H,20,21,22)/t8-,9-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 352.32 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98222588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).