2-[[6-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5-fluoro-3-pyridinyl]amino]pyrrolidine-1-carboxylic acid

C40H45F3N4O5Si — CID 175897254

IUPAC2-[[6-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5-fluoro-3-pyridinyl]amino]pyrrolidine-1-carboxylic acid
SMILESC[C@@H]1Cc2cc3c(cc2[C@@H](c2ncc(NC4CCCN4C(=O)O)cc2F)N1CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCO3
InChIInChI=1S/C40H45F3N4O5Si/c1-26-18-27-19-33-34(51-25-50-33)21-31(27)37(36-32(41)20-28(22-44-36)45-35-16-11-17-46(35)38(48)49)47(26)23-40(42,43)24-52-53(39(2,3)4,29-12-7-5-8-13-29)30-14-9-6-10-15-30/h5-10,12-15,19-22,26,35,37,45H,11,16-18,23-25H2,1-4H3,(H,48,49)/t26-,35?,37+/m1/s1
InChIKeyMPFJOZXGJSSREG-PDWBKNPFSA-N
MW746.90 g/mol
LogP7.01
Rot. Bonds10

About 2-[[6-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5-fluoro-3-pyridinyl]amino]pyrrolidine-1-carboxylic acid

2-[[6-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5-fluoro-3-pyridinyl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 175897254) has the molecular formula C40H45F3N4O5Si and a molecular weight of 746.90 g/mol. Its IUPAC name is 2-[[6-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5-fluoro-3-pyridinyl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[6-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5-fluoro-3-pyridinyl]amino]pyrrolidine-1-carboxylic acid
PubChem CID175897254
Molecular FormulaC40H45F3N4O5Si
Molecular Weight746.90 g/mol
Exact Mass746.31
IUPAC Name2-[[6-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5-fluoro-3-pyridinyl]amino]pyrrolidine-1-carboxylic acid
SMILESC[C@@H]1Cc2cc3c(cc2[C@@H](c2ncc(NC4CCCN4C(=O)O)cc2F)N1CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCO3
InChIInChI=1S/C40H45F3N4O5Si/c1-26-18-27-19-33-34(51-25-50-33)21-31(27)37(36-32(41)20-28(22-44-36)45-35-16-11-17-46(35)38(48)49)47(26)23-40(42,43)24-52-53(39(2,3)4,29-12-7-5-8-13-29)30-14-9-6-10-15-30/h5-10,12-15,19-22,26,35,37,45H,11,16-18,23-25H2,1-4H3,(H,48,49)/t26-,35?,37+/m1/s1
InChIKeyMPFJOZXGJSSREG-PDWBKNPFSA-N
XLogP7.01
TPSA96.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.90
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[6-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5-fluoro-3-pyridinyl]amino]pyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

6-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5-fluoro-N-pyrrolidin-3-ylpyridin-3-amine
CID 174106394
(3S)-N-[4-[(5R,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
CID 165147506
6-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-2,2-dideuterio-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine
CID 165147547
N-[(E)-1-[1-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethenylimino]but-2-en-2-yl]azetidin-3-amine
CID 174136513
tert-butyl 3-[[(E)-1-[1-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethenylimino]but-2-en-2-yl]amino]azetidine-1-carboxylate
CID 174136512
tert-butyl 3-[4-[2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]-3,5-difluoroanilino]azetidine-1-carboxylate
CID 140830269
N-[4-[(3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-1-yl]-3,5-difluorophenyl]azetidin-3-amine
CID 140830271
[3-[(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropoxy]-tert-butyl-diphenylsilane
CID 157046211
tert-butyl (1S,3R)-1-(5-bromo-3-fluorothiophen-2-yl)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylate
CID 170950704
5-[(1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3R)-piperidin-3-yl]-1,3-thiazol-2-amine
CID 170950931
tert-butyl-[2,2-difluoro-3-[(6S,8R)-8-methyl-6-(5-methyl-2-pyridinyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propoxy]-diphenylsilane
CID 142335589
tert-butyl 3-[[4-[(1R,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate
CID 140830235

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5-fluoro-3-pyridinyl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[[6-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5-fluoro-3-pyridinyl]amino]pyrrolidine-1-carboxylic acid (CID 175897254) is 2-[[6-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5-fluoro-3-pyridinyl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[[6-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5-fluoro-3-pyridinyl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[[6-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5-fluoro-3-pyridinyl]amino]pyrrolidine-1-carboxylic acid is C[C@@H]1Cc2cc3c(cc2[C@@H](c2ncc(NC4CCCN4C(=O)O)cc2F)N1CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCO3.
What is the InChIKey of 2-[[6-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5-fluoro-3-pyridinyl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is MPFJOZXGJSSREG-PDWBKNPFSA-N. The full InChI is InChI=1S/C40H45F3N4O5Si/c1-26-18-27-19-33-34(51-25-50-33)21-31(27)37(36-32(41)20-28(22-44-36)45-35-16-11-17-46(35)38(48)49)47(26)23-40(42,43)24-52-53(39(2,3)4,29-12-7-5-8-13-29)30-14-9-6-10-15-30/h5-10,12-15,19-22,26,35,37,45H,11,16-18,23-25H2,1-4H3,(H,48,49)/t26-,35?,37+/m1/s1.
What are the key properties of 2-[[6-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5-fluoro-3-pyridinyl]amino]pyrrolidine-1-carboxylic acid?
2-[[6-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5-fluoro-3-pyridinyl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 746.90 g/mol, XLogP of 7.01, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5-fluoro-3-pyridinyl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175897254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).