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

C39H45F3N4O3Si — CID 174106394

IUPAC6-[(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
SMILESC[C@@H]1Cc2cc3c(cc2[C@@H](c2ncc(NC4CCNC4)cc2F)N1CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCO3
InChIInChI=1S/C39H45F3N4O3Si/c1-26-17-27-18-34-35(48-25-47-34)20-32(27)37(36-33(40)19-29(22-44-36)45-28-15-16-43-21-28)46(26)23-39(41,42)24-49-50(38(2,3)4,30-11-7-5-8-12-30)31-13-9-6-10-14-31/h5-14,18-20,22,26,28,37,43,45H,15-17,21,23-25H2,1-4H3/t26-,28?,37+/m1/s1
InChIKeyWMKMOOLRBBWUEZ-AKTNCIPXSA-N
MW702.89 g/mol
LogP6.27
Rot. Bonds10

About 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

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 (PubChem CID 174106394) has the molecular formula C39H45F3N4O3Si and a molecular weight of 702.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID174106394
Molecular FormulaC39H45F3N4O3Si
Molecular Weight702.89 g/mol
Exact Mass702.32
IUPAC Name6-[(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
SMILESC[C@@H]1Cc2cc3c(cc2[C@@H](c2ncc(NC4CCNC4)cc2F)N1CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCO3
InChIInChI=1S/C39H45F3N4O3Si/c1-26-17-27-18-34-35(48-25-47-34)20-32(27)37(36-33(40)19-29(22-44-36)45-28-15-16-43-21-28)46(26)23-39(41,42)24-49-50(38(2,3)4,30-11-7-5-8-12-30)31-13-9-6-10-14-31/h5-14,18-20,22,26,28,37,43,45H,15-17,21,23-25H2,1-4H3/t26-,28?,37+/m1/s1
InChIKeyWMKMOOLRBBWUEZ-AKTNCIPXSA-N
XLogP6.27
TPSA67.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.89
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(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
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
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 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
[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
[3-[(1S,3R)-1-[5-(azetidin-3-ylmethyl)-1,3-thiazol-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropoxy]-tert-butyl-diphenylsilane
CID 170950876
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
N-[4-[(1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrimido[1,6-a]benzimidazol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine
CID 167432744

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1Cc2cc3c(cc2[C@@H](c2ncc(NC4CCNC4)cc2F)N1CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCO3.
What is the InChIKey of 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?
The InChIKey is WMKMOOLRBBWUEZ-AKTNCIPXSA-N. The full InChI is InChI=1S/C39H45F3N4O3Si/c1-26-17-27-18-34-35(48-25-47-34)20-32(27)37(36-33(40)19-29(22-44-36)45-28-15-16-43-21-28)46(26)23-39(41,42)24-49-50(38(2,3)4,30-11-7-5-8-12-30)31-13-9-6-10-14-31/h5-14,18-20,22,26,28,37,43,45H,15-17,21,23-25H2,1-4H3/t26-,28?,37+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 702.89 g/mol, XLogP of 6.27, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174106394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).