(3R,4R)-4-methyl-3-[4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-1-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

C30H36F3N5O3Si — CID 142770021

IUPAC(3R,4R)-4-methyl-3-[4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-1-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESC[C@@H]1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)C[C@@H]1n1ccc(=O)c2cnc3c(ccn3COCC[Si](C)(C)C)c21
InChIInChI=1S/C30H36F3N5O3Si/c1-20-8-11-36(29(40)35-22-7-5-6-21(16-22)30(31,32)33)18-25(20)38-13-10-26(39)24-17-34-28-23(27(24)38)9-12-37(28)19-41-14-15-42(2,3)4/h5-7,9-10,12-13,16-17,20,25H,8,11,14-15,18-19H2,1-4H3,(H,35,40)/t20-,25+/m1/s1
InChIKeyCFMYWKQCDMSJQA-NLFFAJNJSA-N
MW599.73 g/mol
LogP6.80
Rot. Bonds7

About (3R,4R)-4-methyl-3-[4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-1-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

(3R,4R)-4-methyl-3-[4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-1-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 142770021) has the molecular formula C30H36F3N5O3Si and a molecular weight of 599.73 g/mol. Its IUPAC name is (3R,4R)-4-methyl-3-[4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-1-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4R)-4-methyl-3-[4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-1-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
PubChem CID142770021
Molecular FormulaC30H36F3N5O3Si
Molecular Weight599.73 g/mol
Exact Mass599.25
IUPAC Name(3R,4R)-4-methyl-3-[4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-1-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESC[C@@H]1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)C[C@@H]1n1ccc(=O)c2cnc3c(ccn3COCC[Si](C)(C)C)c21
InChIInChI=1S/C30H36F3N5O3Si/c1-20-8-11-36(29(40)35-22-7-5-6-21(16-22)30(31,32)33)18-25(20)38-13-10-26(39)24-17-34-28-23(27(24)38)9-12-37(28)19-41-14-15-42(2,3)4/h5-7,9-10,12-13,16-17,20,25H,8,11,14-15,18-19H2,1-4H3,(H,35,40)/t20-,25+/m1/s1
InChIKeyCFMYWKQCDMSJQA-NLFFAJNJSA-N
XLogP6.80
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.73
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R,4R)-4-methyl-1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one
CID 123609762
1-[(3R,4R)-4-methyl-1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidin-3-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one
CID 148749476
tert-butyl (3R,4R)-4-methyl-3-[10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate
CID 58078504
1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one
CID 71264259
4-hydroxy-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 4251973
1-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one
CID 123566782
3-(methylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 62536564
N,4-bis[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 162535440
2-(hydroxymethyl)-3-methyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 102786005
4,5-dimethoxy-9-(1-methylpiperidin-4-yl)-14-(2-trimethylsilylethoxymethyl)-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one
CID 151578016
3-acetamido-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 72862706
2-[3-(methylamino)piperidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119920212

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-methyl-3-[4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-1-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of (3R,4R)-4-methyl-3-[4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-1-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 142770021) is (3R,4R)-4-methyl-3-[4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-1-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for (3R,4R)-4-methyl-3-[4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-1-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for (3R,4R)-4-methyl-3-[4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-1-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide is C[C@@H]1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)C[C@@H]1n1ccc(=O)c2cnc3c(ccn3COCC[Si](C)(C)C)c21.
What is the InChIKey of (3R,4R)-4-methyl-3-[4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-1-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The InChIKey is CFMYWKQCDMSJQA-NLFFAJNJSA-N. The full InChI is InChI=1S/C30H36F3N5O3Si/c1-20-8-11-36(29(40)35-22-7-5-6-21(16-22)30(31,32)33)18-25(20)38-13-10-26(39)24-17-34-28-23(27(24)38)9-12-37(28)19-41-14-15-42(2,3)4/h5-7,9-10,12-13,16-17,20,25H,8,11,14-15,18-19H2,1-4H3,(H,35,40)/t20-,25+/m1/s1.
What are the key properties of (3R,4R)-4-methyl-3-[4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-1-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
(3R,4R)-4-methyl-3-[4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-1-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 599.73 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-methyl-3-[4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-1-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 142770021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).