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

C31H25FN8O — CID 170672887

IUPAC2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-fluoro-4-pyridinyl)-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccnc(F)c4)C3=O)cccc12
InChIInChI=1S/C31H25FN8O/c1-17-14-35-31(36-27-12-18(2)39(3)38-27)37-28(17)23-15-34-29-21(23)7-5-9-25(29)40-16-24-20(6-4-8-22(24)30(40)41)19-10-11-33-26(32)13-19/h4-15,34H,16H2,1-3H3,(H,35,36,37,38)
InChIKeyZQCWAQBCVKZOMA-UHFFFAOYSA-N
MW544.59 g/mol
LogP6.08
Rot. Bonds5

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

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-fluoro-4-pyridinyl)-3H-isoindol-1-one (PubChem CID 170672887) has the molecular formula C31H25FN8O and a molecular weight of 544.59 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-fluoro-4-pyridinyl)-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-fluoro-4-pyridinyl)-3H-isoindol-1-one
PubChem CID170672887
Molecular FormulaC31H25FN8O
Molecular Weight544.59 g/mol
Exact Mass544.21
IUPAC Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-fluoro-4-pyridinyl)-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccnc(F)c4)C3=O)cccc12
InChIInChI=1S/C31H25FN8O/c1-17-14-35-31(36-27-12-18(2)39(3)38-27)37-28(17)23-15-34-29-21(23)7-5-9-25(29)40-16-24-20(6-4-8-22(24)30(40)41)19-10-11-33-26(32)13-19/h4-15,34H,16H2,1-3H3,(H,35,36,37,38)
InChIKeyZQCWAQBCVKZOMA-UHFFFAOYSA-N
XLogP6.08
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.59
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-fluoro-4-pyridinyl)-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-fluoro-4-pyridinyl)-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-fluoro-4-pyridinyl)-3H-isoindol-1-one (CID 170672887) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-fluoro-4-pyridinyl)-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-fluoro-4-pyridinyl)-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-fluoro-4-pyridinyl)-3H-isoindol-1-one is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccnc(F)c4)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-fluoro-4-pyridinyl)-3H-isoindol-1-one?
The InChIKey is ZQCWAQBCVKZOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN8O/c1-17-14-35-31(36-27-12-18(2)39(3)38-27)37-28(17)23-15-34-29-21(23)7-5-9-25(29)40-16-24-20(6-4-8-22(24)30(40)41)19-10-11-33-26(32)13-19/h4-15,34H,16H2,1-3H3,(H,35,36,37,38).
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-fluoro-4-pyridinyl)-3H-isoindol-1-one?
2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-fluoro-4-pyridinyl)-3H-isoindol-1-one has a molecular weight of 544.59 g/mol, XLogP of 6.08, 5 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-(2-fluoro-4-pyridinyl)-3H-isoindol-1-one is sourced from PubChem (CID 170672887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).