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

C33H26F3N7O2 — CID 170673134

IUPAC2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(trifluoromethoxy)phenyl]-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc(OC(F)(F)F)cc4)C3=O)cccc12
InChIInChI=1S/C33H26F3N7O2/c1-18-15-38-32(39-28-14-19(2)42(3)41-28)40-29(18)25-16-37-30-23(25)7-5-9-27(30)43-17-26-22(6-4-8-24(26)31(43)44)20-10-12-21(13-11-20)45-33(34,35)36/h4-16,37H,17H2,1-3H3,(H,38,39,40,41)
InChIKeyPYMDSZRJZHKJCO-UHFFFAOYSA-N
MW609.61 g/mol
LogP7.44
Rot. Bonds6

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

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(trifluoromethoxy)phenyl]-3H-isoindol-1-one (PubChem CID 170673134) has the molecular formula C33H26F3N7O2 and a molecular weight of 609.61 g/mol. Its IUPAC name is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(trifluoromethoxy)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-[4-(trifluoromethoxy)phenyl]-3H-isoindol-1-one
PubChem CID170673134
Molecular FormulaC33H26F3N7O2
Molecular Weight609.61 g/mol
Exact Mass609.21
IUPAC Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(trifluoromethoxy)phenyl]-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc(OC(F)(F)F)cc4)C3=O)cccc12
InChIInChI=1S/C33H26F3N7O2/c1-18-15-38-32(39-28-14-19(2)42(3)41-28)40-29(18)25-16-37-30-23(25)7-5-9-27(30)43-17-26-22(6-4-8-24(26)31(43)44)20-10-12-21(13-11-20)45-33(34,35)36/h4-16,37H,17H2,1-3H3,(H,38,39,40,41)
InChIKeyPYMDSZRJZHKJCO-UHFFFAOYSA-N
XLogP7.44
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.61
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(trifluoromethoxy)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-[4-(trifluoromethoxy)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-[4-(trifluoromethoxy)phenyl]-3H-isoindol-1-one (CID 170673134) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(trifluoromethoxy)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-[4-(trifluoromethoxy)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-[4-(trifluoromethoxy)phenyl]-3H-isoindol-1-one is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc(OC(F)(F)F)cc4)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-[4-(trifluoromethoxy)phenyl]-3H-isoindol-1-one?
The InChIKey is PYMDSZRJZHKJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3N7O2/c1-18-15-38-32(39-28-14-19(2)42(3)41-28)40-29(18)25-16-37-30-23(25)7-5-9-27(30)43-17-26-22(6-4-8-24(26)31(43)44)20-10-12-21(13-11-20)45-33(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-[4-(trifluoromethoxy)phenyl]-3H-isoindol-1-one?
2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(trifluoromethoxy)phenyl]-3H-isoindol-1-one has a molecular weight of 609.61 g/mol, XLogP of 7.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-[4-(trifluoromethoxy)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 170673134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).