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

C21H22ClF3N6O2 — CID 166627467

IUPAC4-(aminomethyl)-6-methoxy-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one;hydrochloride
SMILESCOc1cc(CN)c2c(c1)C(=O)N(c1cccc(-c3nncn3[C@@H](C)CC(F)(F)F)n1)C2.Cl
InChIInChI=1S/C21H21F3N6O2.ClH/c1-12(8-21(22,23)24)30-11-26-28-19(30)17-4-3-5-18(27-17)29-10-16-13(9-25)6-14(32-2)7-15(16)20(29)31;/h3-7,11-12H,8-10,25H2,1-2H3;1H/t12-;/m0./s1
InChIKeyWMEVCSXODVPAQF-YDALLXLXSA-N
MW482.89 g/mol
LogP3.90
Rot. Bonds6

About 4-(aminomethyl)-6-methoxy-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one;hydrochloride

4-(aminomethyl)-6-methoxy-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one;hydrochloride (PubChem CID 166627467) has the molecular formula C21H22ClF3N6O2 and a molecular weight of 482.89 g/mol. Its IUPAC name is 4-(aminomethyl)-6-methoxy-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-6-methoxy-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one;hydrochloride
PubChem CID166627467
Molecular FormulaC21H22ClF3N6O2
Molecular Weight482.89 g/mol
Exact Mass482.14
IUPAC Name4-(aminomethyl)-6-methoxy-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one;hydrochloride
SMILESCOc1cc(CN)c2c(c1)C(=O)N(c1cccc(-c3nncn3[C@@H](C)CC(F)(F)F)n1)C2.Cl
InChIInChI=1S/C21H21F3N6O2.ClH/c1-12(8-21(22,23)24)30-11-26-28-19(30)17-4-3-5-18(27-17)29-10-16-13(9-25)6-14(32-2)7-15(16)20(29)31;/h3-7,11-12H,8-10,25H2,1-2H3;1H/t12-;/m0./s1
InChIKeyWMEVCSXODVPAQF-YDALLXLXSA-N
XLogP3.90
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.89
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(aminomethyl)-6-methoxy-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-6-methoxy-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one;hydrochloride?
The IUPAC name of 4-(aminomethyl)-6-methoxy-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one;hydrochloride (CID 166627467) is 4-(aminomethyl)-6-methoxy-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-6-methoxy-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-6-methoxy-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one;hydrochloride is COc1cc(CN)c2c(c1)C(=O)N(c1cccc(-c3nncn3[C@@H](C)CC(F)(F)F)n1)C2.Cl.
What is the InChIKey of 4-(aminomethyl)-6-methoxy-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one;hydrochloride?
The InChIKey is WMEVCSXODVPAQF-YDALLXLXSA-N. The full InChI is InChI=1S/C21H21F3N6O2.ClH/c1-12(8-21(22,23)24)30-11-26-28-19(30)17-4-3-5-18(27-17)29-10-16-13(9-25)6-14(32-2)7-15(16)20(29)31;/h3-7,11-12H,8-10,25H2,1-2H3;1H/t12-;/m0./s1.
What are the key properties of 4-(aminomethyl)-6-methoxy-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one;hydrochloride?
4-(aminomethyl)-6-methoxy-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one;hydrochloride has a molecular weight of 482.89 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-6-methoxy-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one;hydrochloride is sourced from PubChem (CID 166627467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).