OPIBCEGQGASMAG-QKAVXHIFSA-N

Name: OPIBCEGQGASMAG-QKAVXHIFSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₂H₂₀F₃N₃O — CID 153379840

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3CC(F)(F)F)CC[C@H]12

InChIInChI=1S/C22H20F3N3O/c1-13-17-9-8-16-18(14-6-4-3-5-7-14)27-28(12-22(23,24)25)20(16)21(17,2)10-15(11-26)19(13)29/h3-7,10,13,17H,8-9,12H2,1-2H3/t13-,17-,21-/m1/s1

InChIKeyOPIBCEGQGASMAG-QKAVXHIFSA-N

MW399.42 g/mol

LogP4.60

Rot. Bonds2

About OPIBCEGQGASMAG-QKAVXHIFSA-N

OPIBCEGQGASMAG-QKAVXHIFSA-N (PubChem CID 153379840) has the molecular formula C₂₂H₂₀F₃N₃O and a molecular weight of 399.42 g/mol. Its IUPAC name is (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name	OPIBCEGQGASMAG-QKAVXHIFSA-N
PubChem CID	153379840
Molecular Formula	C₂₂H₂₀F₃N₃O
Molecular Weight	399.42 g/mol
Exact Mass	399.16
IUPAC Name	(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILES	C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3CC(F)(F)F)CC[C@H]12
InChI	InChI=1S/C22H20F3N3O/c1-13-17-9-8-16-18(14-6-4-3-5-7-14)27-28(12-22(23,24)25)20(16)21(17,2)10-15(11-26)19(13)29/h3-7,10,13,17H,8-9,12H2,1-2H3/t13-,17-,21-/m1/s1
InChIKey	OPIBCEGQGASMAG-QKAVXHIFSA-N
XLogP	4.60
TPSA	58.68 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	2
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.42
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of OPIBCEGQGASMAG-QKAVXHIFSA-N?

The IUPAC name of OPIBCEGQGASMAG-QKAVXHIFSA-N (CID 153379840) is (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

What is the SMILES notation for OPIBCEGQGASMAG-QKAVXHIFSA-N?

The canonical SMILES for OPIBCEGQGASMAG-QKAVXHIFSA-N is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3CC(F)(F)F)CC[C@H]12.

What is the InChIKey of OPIBCEGQGASMAG-QKAVXHIFSA-N?

The InChIKey is OPIBCEGQGASMAG-QKAVXHIFSA-N. The full InChI is InChI=1S/C22H20F3N3O/c1-13-17-9-8-16-18(14-6-4-3-5-7-14)27-28(12-22(23,24)25)20(16)21(17,2)10-15(11-26)19(13)29/h3-7,10,13,17H,8-9,12H2,1-2H3/t13-,17-,21-/m1/s1.

What are the key properties of OPIBCEGQGASMAG-QKAVXHIFSA-N?

OPIBCEGQGASMAG-QKAVXHIFSA-N has a molecular weight of 399.42 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for OPIBCEGQGASMAG-QKAVXHIFSA-N is sourced from PubChem (CID 153379840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 153379840 — identifiers, structure, computed properties (public domain)

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