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

C30H34F3N9O2 — CID 165411281

IUPAC2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[(1-methylpiperidin-4-yl)oxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(N2Cc3c(cc(COC4CCN(C)CC4)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C30H34F3N9O2/c1-5-34-25-12-19(27-22(14-36-41(27)4)28-38-35-17-40(28)3)13-26(37-25)42-15-23-21(29(42)43)10-18(11-24(23)30(31,32)33)16-44-20-6-8-39(2)9-7-20/h10-14,17,20H,5-9,15-16H2,1-4H3,(H,34,37)
InChIKeyPBBJEYIKHXVNNK-UHFFFAOYSA-N
MW609.66 g/mol
LogP4.50
Rot. Bonds8

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

2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[(1-methylpiperidin-4-yl)oxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165411281) has the molecular formula C30H34F3N9O2 and a molecular weight of 609.66 g/mol. Its IUPAC name is 2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[(1-methylpiperidin-4-yl)oxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[(1-methylpiperidin-4-yl)oxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID165411281
Molecular FormulaC30H34F3N9O2
Molecular Weight609.66 g/mol
Exact Mass609.28
IUPAC Name2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[(1-methylpiperidin-4-yl)oxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(N2Cc3c(cc(COC4CCN(C)CC4)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C30H34F3N9O2/c1-5-34-25-12-19(27-22(14-36-41(27)4)28-38-35-17-40(28)3)13-26(37-25)42-15-23-21(29(42)43)10-18(11-24(23)30(31,32)33)16-44-20-6-8-39(2)9-7-20/h10-14,17,20H,5-9,15-16H2,1-4H3,(H,34,37)
InChIKeyPBBJEYIKHXVNNK-UHFFFAOYSA-N
XLogP4.50
TPSA106.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.66
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[(1-methylpiperidin-4-yl)oxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Related Compounds

(1R,8S)-N-[(6-amino-2,4-dimethylpyridin-3-yl)methyl]-12-[(4-fluoro-1H-pyrazol-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14] pentadeca-2,4,6,9,11,13-hexaene-4-carboxamide
CID 124131872
N-methyl-N-[[3-(1-methylpiperidin-4-yl)imidazo[1,2-a]pyridin-6-yl]methyl]-5-[2-methyl-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1,3,4-oxadiazol-2-amine
CID 164614228
5-[4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-2-methylphenyl]-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine
CID 164628979
(S)-3-(3-(4-(5-amino-1,3,4-oxadiazol-2-yl)-3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl)-4-(5-fluoropyridin-2-yl)oxazolidin-2-one
CID 67034781
US10640495, Example I-329
CID 135226360
US11034671, Example 101
CID 155097302
US11034671, Example 107
CID 155097401
US11034671, Example 100
CID 155097515
US11034671, Example 82
CID 155097620
US11566028, Example 57
CID 167844889
(1R,8S)-N-[(6-amino-2,4-dimethylpyridin-3-yl)mehtyl]-12-[(4-methyl-1H-pyrazol-1-yl) methyl]-15-oxatetracyclo [6.6.1.02,7.09,14]-pentadeca-2,4,6,9,11,13-hexaene-4-carboxamide
CID 124131874
(+-)-N-[(6-amino-2,4-dimethylpyridin-3-yl)-methy]-12-[(1H-pyrazol-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14] pentadeca-2,4,6,9,11,13-hexaene-4-carboxamide
CID 124131645

Frequently Asked Questions

What is the IUPAC name of 2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[(1-methylpiperidin-4-yl)oxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[(1-methylpiperidin-4-yl)oxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165411281) is 2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[(1-methylpiperidin-4-yl)oxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[(1-methylpiperidin-4-yl)oxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[(1-methylpiperidin-4-yl)oxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(N2Cc3c(cc(COC4CCN(C)CC4)cc3C(F)(F)F)C2=O)n1.
What is the InChIKey of 2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[(1-methylpiperidin-4-yl)oxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is PBBJEYIKHXVNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N9O2/c1-5-34-25-12-19(27-22(14-36-41(27)4)28-38-35-17-40(28)3)13-26(37-25)42-15-23-21(29(42)43)10-18(11-24(23)30(31,32)33)16-44-20-6-8-39(2)9-7-20/h10-14,17,20H,5-9,15-16H2,1-4H3,(H,34,37).
What are the key properties of 2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[(1-methylpiperidin-4-yl)oxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[(1-methylpiperidin-4-yl)oxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 609.66 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[(1-methylpiperidin-4-yl)oxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165411281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).