(2R)-4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2,6-dimethylpiperazine-1-carboxylic acid

C37H49ClFN7O5Si — CID 175428312

IUPAC(2R)-4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2,6-dimethylpiperazine-1-carboxylic acid
SMILESCC1CN(CCN(C(=O)OC(C)(C)C)c2cnc3ccc(-c4c(-c5cc(Cl)ccc5F)ncn4COCC[Si](C)(C)C)nc3c2)C[C@@H](C)N1C(=O)O
InChIInChI=1S/C37H49ClFN7O5Si/c1-24-20-43(21-25(2)46(24)35(47)48)13-14-45(36(49)51-37(3,4)5)27-18-32-30(40-19-27)11-12-31(42-32)34-33(28-17-26(38)9-10-29(28)39)41-22-44(34)23-50-15-16-52(6,7)8/h9-12,17-19,22,24-25H,13-16,20-21,23H2,1-8H3,(H,47,48)/t24-,25?/m1/s1
InChIKeyFGSWEPNSQWUXCN-IKOFQBKESA-N
MW754.38 g/mol
LogP8.08
Rot. Bonds11

About (2R)-4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2,6-dimethylpiperazine-1-carboxylic acid

(2R)-4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2,6-dimethylpiperazine-1-carboxylic acid (PubChem CID 175428312) has the molecular formula C37H49ClFN7O5Si and a molecular weight of 754.38 g/mol. Its IUPAC name is (2R)-4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2,6-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2,6-dimethylpiperazine-1-carboxylic acid
PubChem CID175428312
Molecular FormulaC37H49ClFN7O5Si
Molecular Weight754.38 g/mol
Exact Mass753.32
IUPAC Name(2R)-4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2,6-dimethylpiperazine-1-carboxylic acid
SMILESCC1CN(CCN(C(=O)OC(C)(C)C)c2cnc3ccc(-c4c(-c5cc(Cl)ccc5F)ncn4COCC[Si](C)(C)C)nc3c2)C[C@@H](C)N1C(=O)O
InChIInChI=1S/C37H49ClFN7O5Si/c1-24-20-43(21-25(2)46(24)35(47)48)13-14-45(36(49)51-37(3,4)5)27-18-32-30(40-19-27)11-12-31(42-32)34-33(28-17-26(38)9-10-29(28)39)41-22-44(34)23-50-15-16-52(6,7)8/h9-12,17-19,22,24-25H,13-16,20-21,23H2,1-8H3,(H,47,48)/t24-,25?/m1/s1
InChIKeyFGSWEPNSQWUXCN-IKOFQBKESA-N
XLogP8.08
TPSA126.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.38
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R)-4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2,6-dimethylpiperazine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl (2R)-4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2,6-dimethylpiperazine-1-carboxylate
CID 175428318
2-[[4-(3-bromoquinolin-6-yl)-5-(5-chloro-2-fluorophenyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 150802438
2-[[5-(7-bromo-1,5-naphthyridin-2-yl)-4-(6-methyl-2-pyridinyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 156686509
2-[[5-(3-bromoquinolin-6-yl)-4-(5-chloro-2,4-difluorophenyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 150732144
5-[5-(5-chloro-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,3-benzoxazol-2-amine
CID 175826959
2-[[5-cyclopropyl-4-(2,5-dichlorophenyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 164851760
tert-butyl N-[(3R,4S)-1-[7-(4-chloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-yl]carbamate
CID 172719925
tert-butyl N-[4-[5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]carbamate
CID 152533189
tert-butyl N-methyl-N-[(3S)-1-[3-pyrazin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 165156458
tert-butyl 3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]azetidine-1-carboxylate
CID 156708178
5-cyclopropyl-4-(2,5-dichlorophenyl)-1H-imidazole;2-[[4-cyclopropyl-5-(2,5-dichlorophenyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane;2-[[5-cyclopropyl-4-(2,5-dichlorophenyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 167652623
tert-butyl N-[1-[2-[[4-(2-chloro-6-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate
CID 89456338

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2,6-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of (2R)-4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2,6-dimethylpiperazine-1-carboxylic acid (CID 175428312) is (2R)-4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2,6-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2R)-4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2,6-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for (2R)-4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2,6-dimethylpiperazine-1-carboxylic acid is CC1CN(CCN(C(=O)OC(C)(C)C)c2cnc3ccc(-c4c(-c5cc(Cl)ccc5F)ncn4COCC[Si](C)(C)C)nc3c2)C[C@@H](C)N1C(=O)O.
What is the InChIKey of (2R)-4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2,6-dimethylpiperazine-1-carboxylic acid?
The InChIKey is FGSWEPNSQWUXCN-IKOFQBKESA-N. The full InChI is InChI=1S/C37H49ClFN7O5Si/c1-24-20-43(21-25(2)46(24)35(47)48)13-14-45(36(49)51-37(3,4)5)27-18-32-30(40-19-27)11-12-31(42-32)34-33(28-17-26(38)9-10-29(28)39)41-22-44(34)23-50-15-16-52(6,7)8/h9-12,17-19,22,24-25H,13-16,20-21,23H2,1-8H3,(H,47,48)/t24-,25?/m1/s1.
What are the key properties of (2R)-4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2,6-dimethylpiperazine-1-carboxylic acid?
(2R)-4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2,6-dimethylpiperazine-1-carboxylic acid has a molecular weight of 754.38 g/mol, XLogP of 8.08, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2,6-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 175428312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).