4-[[[2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one

C31H36F3N7O2 — CID 71143485

IUPAC4-[[[2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one
SMILESCN(C)CC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc5c4C(C)(C)C(=O)N5)n3)cc2)CC1
InChIInChI=1S/C31H36F3N7O2/c1-30(2)26-21(6-5-7-24(26)38-28(30)43)16-35-27-23(31(32,33)34)17-36-29(39-27)37-22-10-8-19(9-11-22)20-12-14-41(15-13-20)25(42)18-40(3)4/h5-11,17,20H,12-16,18H2,1-4H3,(H,38,43)(H2,35,36,37,39)
InChIKeyYAMLYDGYWNZRMJ-UHFFFAOYSA-N
MW595.67 g/mol
LogP5.35
Rot. Bonds8

About 4-[[[2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one

4-[[[2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one (PubChem CID 71143485) has the molecular formula C31H36F3N7O2 and a molecular weight of 595.67 g/mol. Its IUPAC name is 4-[[[2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name4-[[[2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one
PubChem CID71143485
Molecular FormulaC31H36F3N7O2
Molecular Weight595.67 g/mol
Exact Mass595.29
IUPAC Name4-[[[2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one
SMILESCN(C)CC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc5c4C(C)(C)C(=O)N5)n3)cc2)CC1
InChIInChI=1S/C31H36F3N7O2/c1-30(2)26-21(6-5-7-24(26)38-28(30)43)16-35-27-23(31(32,33)34)17-36-29(39-27)37-22-10-8-19(9-11-22)20-12-14-41(15-13-20)25(42)18-40(3)4/h5-11,17,20H,12-16,18H2,1-4H3,(H,38,43)(H2,35,36,37,39)
InChIKeyYAMLYDGYWNZRMJ-UHFFFAOYSA-N
XLogP5.35
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.67
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[[2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 4-[[[2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one (CID 71143485) is 4-[[[2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 4-[[[2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 4-[[[2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one is CN(C)CC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc5c4C(C)(C)C(=O)N5)n3)cc2)CC1.
What is the InChIKey of 4-[[[2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one?
The InChIKey is YAMLYDGYWNZRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N7O2/c1-30(2)26-21(6-5-7-24(26)38-28(30)43)16-35-27-23(31(32,33)34)17-36-29(39-27)37-22-10-8-19(9-11-22)20-12-14-41(15-13-20)25(42)18-40(3)4/h5-11,17,20H,12-16,18H2,1-4H3,(H,38,43)(H2,35,36,37,39).
What are the key properties of 4-[[[2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one?
4-[[[2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 595.67 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 71143485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).