6-[(1-aminocyclobutyl)methoxymethyl]-2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C29H32F3N9O2 — CID 165411178

IUPAC6-[(1-aminocyclobutyl)methoxymethyl]-2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(N2Cc3c(cc(COCC4(N)CCC4)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C29H32F3N9O2/c1-4-34-23-10-18(25-20(12-36-40(25)3)26-38-35-16-39(26)2)11-24(37-23)41-13-21-19(27(41)42)8-17(9-22(21)29(30,31)32)14-43-15-28(33)6-5-7-28/h8-12,16H,4-7,13-15,33H2,1-3H3,(H,34,37)
InChIKeyXVJAKBFJVXYWEQ-UHFFFAOYSA-N
MW595.63 g/mol
LogP4.29
Rot. Bonds9

About 6-[(1-aminocyclobutyl)methoxymethyl]-2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-[(1-aminocyclobutyl)methoxymethyl]-2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165411178) has the molecular formula C29H32F3N9O2 and a molecular weight of 595.63 g/mol. Its IUPAC name is 6-[(1-aminocyclobutyl)methoxymethyl]-2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[(1-aminocyclobutyl)methoxymethyl]-2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID165411178
Molecular FormulaC29H32F3N9O2
Molecular Weight595.63 g/mol
Exact Mass595.26
IUPAC Name6-[(1-aminocyclobutyl)methoxymethyl]-2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(N2Cc3c(cc(COCC4(N)CCC4)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C29H32F3N9O2/c1-4-34-23-10-18(25-20(12-36-40(25)3)26-38-35-16-39(26)2)11-24(37-23)41-13-21-19(27(41)42)8-17(9-22(21)29(30,31)32)14-43-15-28(33)6-5-7-28/h8-12,16H,4-7,13-15,33H2,1-3H3,(H,34,37)
InChIKeyXVJAKBFJVXYWEQ-UHFFFAOYSA-N
XLogP4.29
TPSA129.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.63
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-aminocyclobutyl)methoxymethyl]-2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[(1-aminocyclobutyl)methoxymethyl]-2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165411178) is 6-[(1-aminocyclobutyl)methoxymethyl]-2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[(1-aminocyclobutyl)methoxymethyl]-2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[(1-aminocyclobutyl)methoxymethyl]-2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(N2Cc3c(cc(COCC4(N)CCC4)cc3C(F)(F)F)C2=O)n1.
What is the InChIKey of 6-[(1-aminocyclobutyl)methoxymethyl]-2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is XVJAKBFJVXYWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N9O2/c1-4-34-23-10-18(25-20(12-36-40(25)3)26-38-35-16-39(26)2)11-24(37-23)41-13-21-19(27(41)42)8-17(9-22(21)29(30,31)32)14-43-15-28(33)6-5-7-28/h8-12,16H,4-7,13-15,33H2,1-3H3,(H,34,37).
What are the key properties of 6-[(1-aminocyclobutyl)methoxymethyl]-2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[(1-aminocyclobutyl)methoxymethyl]-2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 595.63 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-aminocyclobutyl)methoxymethyl]-2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165411178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).