6-[(1-aminocyclobutyl)methoxymethyl]-2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C32H30F4N6O2 — CID 165410871

IUPAC6-[(1-aminocyclobutyl)methoxymethyl]-2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1-c1cc(F)ccc1-c1cc(C2CC2)nc(N2Cc3c(cc(COCC4(N)CCC4)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C32H30F4N6O2/c1-41-17-38-40-29(41)23-13-21(33)5-6-22(23)20-11-27(19-3-4-19)39-28(12-20)42-14-25-24(30(42)43)9-18(10-26(25)32(34,35)36)15-44-16-31(37)7-2-8-31/h5-6,9-13,17,19H,2-4,7-8,14-16,37H2,1H3
InChIKeyFQAUNXAESSQIJH-UHFFFAOYSA-N
MW606.62 g/mol
LogP6.14
Rot. Bonds8

About 6-[(1-aminocyclobutyl)methoxymethyl]-2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-[(1-aminocyclobutyl)methoxymethyl]-2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165410871) has the molecular formula C32H30F4N6O2 and a molecular weight of 606.62 g/mol. Its IUPAC name is 6-[(1-aminocyclobutyl)methoxymethyl]-2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[(1-aminocyclobutyl)methoxymethyl]-2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID165410871
Molecular FormulaC32H30F4N6O2
Molecular Weight606.62 g/mol
Exact Mass606.24
IUPAC Name6-[(1-aminocyclobutyl)methoxymethyl]-2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1-c1cc(F)ccc1-c1cc(C2CC2)nc(N2Cc3c(cc(COCC4(N)CCC4)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C32H30F4N6O2/c1-41-17-38-40-29(41)23-13-21(33)5-6-22(23)20-11-27(19-3-4-19)39-28(12-20)42-14-25-24(30(42)43)9-18(10-26(25)32(34,35)36)15-44-16-31(37)7-2-8-31/h5-6,9-13,17,19H,2-4,7-8,14-16,37H2,1H3
InChIKeyFQAUNXAESSQIJH-UHFFFAOYSA-N
XLogP6.14
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.62
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[(1-aminocyclobutyl)methoxymethyl]-2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-aminocyclobutyl)methoxymethyl]-2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[(1-aminocyclobutyl)methoxymethyl]-2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165410871) is 6-[(1-aminocyclobutyl)methoxymethyl]-2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[(1-aminocyclobutyl)methoxymethyl]-2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[(1-aminocyclobutyl)methoxymethyl]-2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1-c1cc(F)ccc1-c1cc(C2CC2)nc(N2Cc3c(cc(COCC4(N)CCC4)cc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 6-[(1-aminocyclobutyl)methoxymethyl]-2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is FQAUNXAESSQIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F4N6O2/c1-41-17-38-40-29(41)23-13-21(33)5-6-22(23)20-11-27(19-3-4-19)39-28(12-20)42-14-25-24(30(42)43)9-18(10-26(25)32(34,35)36)15-44-16-31(37)7-2-8-31/h5-6,9-13,17,19H,2-4,7-8,14-16,37H2,1H3.
What are the key properties of 6-[(1-aminocyclobutyl)methoxymethyl]-2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[(1-aminocyclobutyl)methoxymethyl]-2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 606.62 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-aminocyclobutyl)methoxymethyl]-2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165410871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).