2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[2-(trifluoromethyl)phenyl]-3H-isoindol-1-one

C33H26F3N7O — CID 170672765

IUPAC2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[2-(trifluoromethyl)phenyl]-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccccc4C(F)(F)F)C3=O)cccc12
InChIInChI=1S/C33H26F3N7O/c1-18-15-38-32(39-28-14-19(2)42(3)41-28)40-29(18)24-16-37-30-22(24)10-7-13-27(30)43-17-25-20(9-6-11-23(25)31(43)44)21-8-4-5-12-26(21)33(34,35)36/h4-16,37H,17H2,1-3H3,(H,38,39,40,41)
InChIKeyILOKRXCDTZIUMD-UHFFFAOYSA-N
MW593.61 g/mol
LogP7.57
Rot. Bonds5

About 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[2-(trifluoromethyl)phenyl]-3H-isoindol-1-one

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[2-(trifluoromethyl)phenyl]-3H-isoindol-1-one (PubChem CID 170672765) has the molecular formula C33H26F3N7O and a molecular weight of 593.61 g/mol. Its IUPAC name is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[2-(trifluoromethyl)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[2-(trifluoromethyl)phenyl]-3H-isoindol-1-one
PubChem CID170672765
Molecular FormulaC33H26F3N7O
Molecular Weight593.61 g/mol
Exact Mass593.22
IUPAC Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[2-(trifluoromethyl)phenyl]-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccccc4C(F)(F)F)C3=O)cccc12
InChIInChI=1S/C33H26F3N7O/c1-18-15-38-32(39-28-14-19(2)42(3)41-28)40-29(18)24-16-37-30-22(24)10-7-13-27(30)43-17-25-20(9-6-11-23(25)31(43)44)21-8-4-5-12-26(21)33(34,35)36/h4-16,37H,17H2,1-3H3,(H,38,39,40,41)
InChIKeyILOKRXCDTZIUMD-UHFFFAOYSA-N
XLogP7.57
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.61
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[2-(trifluoromethyl)phenyl]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[2-(trifluoromethyl)phenyl]-3H-isoindol-1-one?
The IUPAC name of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[2-(trifluoromethyl)phenyl]-3H-isoindol-1-one (CID 170672765) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[2-(trifluoromethyl)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[2-(trifluoromethyl)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[2-(trifluoromethyl)phenyl]-3H-isoindol-1-one is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccccc4C(F)(F)F)C3=O)cccc12.
What is the InChIKey of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[2-(trifluoromethyl)phenyl]-3H-isoindol-1-one?
The InChIKey is ILOKRXCDTZIUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3N7O/c1-18-15-38-32(39-28-14-19(2)42(3)41-28)40-29(18)24-16-37-30-22(24)10-7-13-27(30)43-17-25-20(9-6-11-23(25)31(43)44)21-8-4-5-12-26(21)33(34,35)36/h4-16,37H,17H2,1-3H3,(H,38,39,40,41).
What are the key properties of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[2-(trifluoromethyl)phenyl]-3H-isoindol-1-one?
2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[2-(trifluoromethyl)phenyl]-3H-isoindol-1-one has a molecular weight of 593.61 g/mol, XLogP of 7.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[2-(trifluoromethyl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 170672765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).