4-amino-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C21H16F3N5O3 — CID 169330755

IUPAC4-amino-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc(-n3nc(C(F)(F)F)c4c3CCCC4)cc1)C(=O)NC2=O
InChIInChI=1S/C21H16F3N5O3/c22-21(23,24)17-12-3-1-2-4-14(12)29(27-17)11-7-5-10(6-8-11)28-15(30)9-13-16(18(28)25)20(32)26-19(13)31/h5-9H,1-4,25H2,(H,26,31,32)
InChIKeyCXWHIOYWZJADHM-UHFFFAOYSA-N
MW443.39 g/mol
LogP2.39
Rot. Bonds2

About 4-amino-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169330755) has the molecular formula C21H16F3N5O3 and a molecular weight of 443.39 g/mol. Its IUPAC name is 4-amino-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169330755
Molecular FormulaC21H16F3N5O3
Molecular Weight443.39 g/mol
Exact Mass443.12
IUPAC Name4-amino-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc(-n3nc(C(F)(F)F)c4c3CCCC4)cc1)C(=O)NC2=O
InChIInChI=1S/C21H16F3N5O3/c22-21(23,24)17-12-3-1-2-4-14(12)29(27-17)11-7-5-10(6-8-11)28-15(30)9-13-16(18(28)25)20(32)26-19(13)31/h5-9H,1-4,25H2,(H,26,31,32)
InChIKeyCXWHIOYWZJADHM-UHFFFAOYSA-N
XLogP2.39
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169330755) is 4-amino-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1ccc(-n3nc(C(F)(F)F)c4c3CCCC4)cc1)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is CXWHIOYWZJADHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O3/c22-21(23,24)17-12-3-1-2-4-14(12)29(27-17)11-7-5-10(6-8-11)28-15(30)9-13-16(18(28)25)20(32)26-19(13)31/h5-9H,1-4,25H2,(H,26,31,32).
What are the key properties of 4-amino-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 443.39 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169330755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).