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

C31H31FN6O2 — CID 165410873

IUPAC6-[(1-aminocyclobutyl)methoxymethyl]-2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3H-isoindol-1-one
SMILESCn1cnnc1-c1cc(F)ccc1-c1cc(C2CC2)nc(N2Cc3ccc(COCC4(N)CCC4)cc3C2=O)c1
InChIInChI=1S/C31H31FN6O2/c1-37-18-34-36-29(37)26-14-23(32)7-8-24(26)22-12-27(20-5-6-20)35-28(13-22)38-15-21-4-3-19(11-25(21)30(38)39)16-40-17-31(33)9-2-10-31/h3-4,7-8,11-14,18,20H,2,5-6,9-10,15-17,33H2,1H3
InChIKeyUMVZZKGVIACOAH-UHFFFAOYSA-N
MW538.63 g/mol
LogP5.12
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]-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]-3H-isoindol-1-one (PubChem CID 165410873) has the molecular formula C31H31FN6O2 and a molecular weight of 538.63 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]-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]-3H-isoindol-1-one
PubChem CID165410873
Molecular FormulaC31H31FN6O2
Molecular Weight538.63 g/mol
Exact Mass538.25
IUPAC Name6-[(1-aminocyclobutyl)methoxymethyl]-2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3H-isoindol-1-one
SMILESCn1cnnc1-c1cc(F)ccc1-c1cc(C2CC2)nc(N2Cc3ccc(COCC4(N)CCC4)cc3C2=O)c1
InChIInChI=1S/C31H31FN6O2/c1-37-18-34-36-29(37)26-14-23(32)7-8-24(26)22-12-27(20-5-6-20)35-28(13-22)38-15-21-4-3-19(11-25(21)30(38)39)16-40-17-31(33)9-2-10-31/h3-4,7-8,11-14,18,20H,2,5-6,9-10,15-17,33H2,1H3
InChIKeyUMVZZKGVIACOAH-UHFFFAOYSA-N
XLogP5.12
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 55.12
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]-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-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]-3H-isoindol-1-one (CID 165410873) is 6-[(1-aminocyclobutyl)methoxymethyl]-2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-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]-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]-3H-isoindol-1-one is Cn1cnnc1-c1cc(F)ccc1-c1cc(C2CC2)nc(N2Cc3ccc(COCC4(N)CCC4)cc3C2=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]-3H-isoindol-1-one?
The InChIKey is UMVZZKGVIACOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O2/c1-37-18-34-36-29(37)26-14-23(32)7-8-24(26)22-12-27(20-5-6-20)35-28(13-22)38-15-21-4-3-19(11-25(21)30(38)39)16-40-17-31(33)9-2-10-31/h3-4,7-8,11-14,18,20H,2,5-6,9-10,15-17,33H2,1H3.
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]-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]-3H-isoindol-1-one has a molecular weight of 538.63 g/mol, XLogP of 5.12, 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]-3H-isoindol-1-one is sourced from PubChem (CID 165410873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).