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

C40H43F4N3OSSi — CID 140830271

IUPACN-[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
SMILESC[C@@H]1Cc2c(sc3ccccc23)C(c2c(F)cc(NC3CNC3)cc2F)N1CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C40H43F4N3OSSi/c1-26-19-32-31-17-11-12-18-35(31)49-38(32)37(36-33(41)20-27(21-34(36)42)46-28-22-45-23-28)47(26)24-40(43,44)25-48-50(39(2,3)4,29-13-7-5-8-14-29)30-15-9-6-10-16-30/h5-18,20-21,26,28,37,45-46H,19,22-25H2,1-4H3/t26-,37?/m1/s1
InChIKeyIXVGZUSMJSPODV-MFZKXUBOSA-N
MW717.95 g/mol
LogP8.11
Rot. Bonds10

About 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

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 (PubChem CID 140830271) has the molecular formula C40H43F4N3OSSi and a molecular weight of 717.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID140830271
Molecular FormulaC40H43F4N3OSSi
Molecular Weight717.95 g/mol
Exact Mass717.28
IUPAC NameN-[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
SMILESC[C@@H]1Cc2c(sc3ccccc23)C(c2c(F)cc(NC3CNC3)cc2F)N1CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C40H43F4N3OSSi/c1-26-19-32-31-17-11-12-18-35(31)49-38(32)37(36-33(41)20-27(21-34(36)42)46-28-22-45-23-28)47(26)24-40(43,44)25-48-50(39(2,3)4,29-13-7-5-8-14-29)30-15-9-6-10-16-30/h5-18,20-21,26,28,37,45-46H,19,22-25H2,1-4H3/t26-,37?/m1/s1
InChIKeyIXVGZUSMJSPODV-MFZKXUBOSA-N
XLogP8.11
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.95
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[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 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
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
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
[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 (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
[3-[(1S,3R)-1-[4-(azetidin-3-yloxy)-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 170950792
1-[4-[(1R,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-[1-(3-fluoropropyl)azetidin-3-yl]ethanol
CID 140825894
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
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-[[2-[(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]-1,3-thiazol-5-yl]methyl]azetidine-1-carboxylate
CID 170950822
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1Cc2c(sc3ccccc23)C(c2c(F)cc(NC3CNC3)cc2F)N1CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is IXVGZUSMJSPODV-MFZKXUBOSA-N. The full InChI is InChI=1S/C40H43F4N3OSSi/c1-26-19-32-31-17-11-12-18-35(31)49-38(32)37(36-33(41)20-27(21-34(36)42)46-28-22-45-23-28)47(26)24-40(43,44)25-48-50(39(2,3)4,29-13-7-5-8-14-29)30-15-9-6-10-16-30/h5-18,20-21,26,28,37,45-46H,19,22-25H2,1-4H3/t26-,37?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 717.95 g/mol, XLogP of 8.11, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140830271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).