A1A1D

Name: A1A1D — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₂H₂₃F₃N₆O₂ — CID 157038761

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

IUPAC6-methoxy-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one

SMILESCNCc1cc(OC)cc2c1CN(c1cccc(-c3nncn3[C@@H](C)CC(F)(F)F)n1)C2=O

InChIInChI=1S/C22H23F3N6O2/c1-13(9-22(23,24)25)31-12-27-29-20(31)18-5-4-6-19(28-18)30-11-17-14(10-26-2)7-15(33-3)8-16(17)21(30)32/h4-8,12-13,26H,9-11H2,1-3H3/t13-/m0/s1

InChIKeyDVPICGLUATZNJY-ZDUSSCGKSA-N

MW460.46 g/mol

LogP3.74

Rot. Bonds7

About A1A1D

A1A1D (PubChem CID 157038761) has the molecular formula C₂₂H₂₃F₃N₆O₂ and a molecular weight of 460.46 g/mol. Its IUPAC name is 6-methoxy-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name	A1A1D
PubChem CID	157038761
Molecular Formula	C₂₂H₂₃F₃N₆O₂
Molecular Weight	460.46 g/mol
Exact Mass	460.18
IUPAC Name	6-methoxy-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
SMILES	CNCc1cc(OC)cc2c1CN(c1cccc(-c3nncn3[C@@H](C)CC(F)(F)F)n1)C2=O
InChI	InChI=1S/C22H23F3N6O2/c1-13(9-22(23,24)25)31-12-27-29-20(31)18-5-4-6-19(28-18)30-11-17-14(10-26-2)7-15(33-3)8-16(17)21(30)32/h4-8,12-13,26H,9-11H2,1-3H3/t13-/m0/s1
InChIKey	DVPICGLUATZNJY-ZDUSSCGKSA-N
XLogP	3.74
TPSA	85.17 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.46
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of A1A1D?

The IUPAC name of A1A1D (CID 157038761) is 6-methoxy-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one.

What is the SMILES notation for A1A1D?

The canonical SMILES for A1A1D is CNCc1cc(OC)cc2c1CN(c1cccc(-c3nncn3[C@@H](C)CC(F)(F)F)n1)C2=O.

What is the InChIKey of A1A1D?

The InChIKey is DVPICGLUATZNJY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23F3N6O2/c1-13(9-22(23,24)25)31-12-27-29-20(31)18-5-4-6-19(28-18)30-11-17-14(10-26-2)7-15(33-3)8-16(17)21(30)32/h4-8,12-13,26H,9-11H2,1-3H3/t13-/m0/s1.

What are the key properties of A1A1D?

A1A1D has a molecular weight of 460.46 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for A1A1D is sourced from PubChem (CID 157038761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 157038761 — identifiers, structure, computed properties (public domain)

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