tert-butyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-2H-indole-1-carboxylate

C33H41F3N6O4Si — CID 153471911

IUPACtert-butyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-2H-indole-1-carboxylate
SMILESCOc1ncc(C(F)(F)F)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO[Si](C)(C)C(C)(C)C)CN3C(=O)OC(C)(C)C)n1
InChIInChI=1S/C33H41F3N6O4Si/c1-30(2,3)46-29(43)42-18-32(7,19-45-47(9,10)31(4,5)6)23-14-20(13-21(16-37)26(23)42)24-11-12-38-28(40-24)41-25-15-22(33(34,35)36)17-39-27(25)44-8/h11-15,17H,18-19H2,1-10H3,(H,38,40,41)/t32-/m1/s1
InChIKeyNCHPJRQJJXGQHV-JGCGQSQUSA-N
MW670.81 g/mol
LogP8.22
Rot. Bonds7

About tert-butyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-2H-indole-1-carboxylate

tert-butyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-2H-indole-1-carboxylate (PubChem CID 153471911) has the molecular formula C33H41F3N6O4Si and a molecular weight of 670.81 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-2H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-2H-indole-1-carboxylate
PubChem CID153471911
Molecular FormulaC33H41F3N6O4Si
Molecular Weight670.81 g/mol
Exact Mass670.29
IUPAC Nametert-butyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-2H-indole-1-carboxylate
SMILESCOc1ncc(C(F)(F)F)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO[Si](C)(C)C(C)(C)C)CN3C(=O)OC(C)(C)C)n1
InChIInChI=1S/C33H41F3N6O4Si/c1-30(2,3)46-29(43)42-18-32(7,19-45-47(9,10)31(4,5)6)23-14-20(13-21(16-37)26(23)42)24-11-12-38-28(40-24)41-25-15-22(33(34,35)36)17-39-27(25)44-8/h11-15,17H,18-19H2,1-10H3,(H,38,40,41)/t32-/m1/s1
InChIKeyNCHPJRQJJXGQHV-JGCGQSQUSA-N
XLogP8.22
TPSA122.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.81
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-2H-indole-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-2H-indole-1-carboxylate (CID 153471911) is tert-butyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-2H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-2H-indole-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-2H-indole-1-carboxylate is COc1ncc(C(F)(F)F)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO[Si](C)(C)C(C)(C)C)CN3C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-2H-indole-1-carboxylate?
The InChIKey is NCHPJRQJJXGQHV-JGCGQSQUSA-N. The full InChI is InChI=1S/C33H41F3N6O4Si/c1-30(2,3)46-29(43)42-18-32(7,19-45-47(9,10)31(4,5)6)23-14-20(13-21(16-37)26(23)42)24-11-12-38-28(40-24)41-25-15-22(33(34,35)36)17-39-27(25)44-8/h11-15,17H,18-19H2,1-10H3,(H,38,40,41)/t32-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-2H-indole-1-carboxylate?
tert-butyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-2H-indole-1-carboxylate has a molecular weight of 670.81 g/mol, XLogP of 8.22, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-2H-indole-1-carboxylate is sourced from PubChem (CID 153471911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).