1-[3,3-dimethyl-6-[[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]amino]-2H-indol-1-yl]ethanone

C30H31F3N6O2 — CID 11365057

IUPAC1-[3,3-dimethyl-6-[[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]amino]-2H-indol-1-yl]ethanone
SMILESCC(=O)N1CC(C)(C)c2ccc(Nc3nc(COCC(C)C)nc4nc(-c5ncccc5C(F)(F)F)ccc34)cc21
InChIInChI=1S/C30H31F3N6O2/c1-17(2)14-41-15-25-37-27(35-19-8-10-21-24(13-19)39(18(3)40)16-29(21,4)5)20-9-11-23(36-28(20)38-25)26-22(30(31,32)33)7-6-12-34-26/h6-13,17H,14-16H2,1-5H3,(H,35,36,37,38)
InChIKeyFHTHLMOKHXEATE-UHFFFAOYSA-N
MW564.61 g/mol
LogP6.67
Rot. Bonds7

About 1-[3,3-dimethyl-6-[[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]amino]-2H-indol-1-yl]ethanone

1-[3,3-dimethyl-6-[[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]amino]-2H-indol-1-yl]ethanone (PubChem CID 11365057) has the molecular formula C30H31F3N6O2 and a molecular weight of 564.61 g/mol. Its IUPAC name is 1-[3,3-dimethyl-6-[[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]amino]-2H-indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3,3-dimethyl-6-[[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]amino]-2H-indol-1-yl]ethanone
PubChem CID11365057
Molecular FormulaC30H31F3N6O2
Molecular Weight564.61 g/mol
Exact Mass564.25
IUPAC Name1-[3,3-dimethyl-6-[[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]amino]-2H-indol-1-yl]ethanone
SMILESCC(=O)N1CC(C)(C)c2ccc(Nc3nc(COCC(C)C)nc4nc(-c5ncccc5C(F)(F)F)ccc34)cc21
InChIInChI=1S/C30H31F3N6O2/c1-17(2)14-41-15-25-37-27(35-19-8-10-21-24(13-19)39(18(3)40)16-29(21,4)5)20-9-11-23(36-28(20)38-25)26-22(30(31,32)33)7-6-12-34-26/h6-13,17H,14-16H2,1-5H3,(H,35,36,37,38)
InChIKeyFHTHLMOKHXEATE-UHFFFAOYSA-N
XLogP6.67
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.61
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3,3-dimethyl-6-[[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]amino]-2H-indol-1-yl]ethanone with MolForge

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CID 44545849
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CID 44600955

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-6-[[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]amino]-2H-indol-1-yl]ethanone?
The IUPAC name of 1-[3,3-dimethyl-6-[[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]amino]-2H-indol-1-yl]ethanone (CID 11365057) is 1-[3,3-dimethyl-6-[[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]amino]-2H-indol-1-yl]ethanone.
What is the SMILES notation for 1-[3,3-dimethyl-6-[[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]amino]-2H-indol-1-yl]ethanone?
The canonical SMILES for 1-[3,3-dimethyl-6-[[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]amino]-2H-indol-1-yl]ethanone is CC(=O)N1CC(C)(C)c2ccc(Nc3nc(COCC(C)C)nc4nc(-c5ncccc5C(F)(F)F)ccc34)cc21.
What is the InChIKey of 1-[3,3-dimethyl-6-[[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]amino]-2H-indol-1-yl]ethanone?
The InChIKey is FHTHLMOKHXEATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O2/c1-17(2)14-41-15-25-37-27(35-19-8-10-21-24(13-19)39(18(3)40)16-29(21,4)5)20-9-11-23(36-28(20)38-25)26-22(30(31,32)33)7-6-12-34-26/h6-13,17H,14-16H2,1-5H3,(H,35,36,37,38).
What are the key properties of 1-[3,3-dimethyl-6-[[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]amino]-2H-indol-1-yl]ethanone?
1-[3,3-dimethyl-6-[[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]amino]-2H-indol-1-yl]ethanone has a molecular weight of 564.61 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-6-[[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]amino]-2H-indol-1-yl]ethanone is sourced from PubChem (CID 11365057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).