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

C39H47F2N5OSSi — CID 170950931

IUPAC5-[(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
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N[C@@H]3CCCNC3)s2)N1CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C39H47F2N5OSSi/c1-27-22-32-31-19-11-12-20-33(31)45-35(32)36(34-24-43-37(48-34)44-28-14-13-21-42-23-28)46(27)25-39(40,41)26-47-49(38(2,3)4,29-15-7-5-8-16-29)30-17-9-6-10-18-30/h5-12,15-20,24,27-28,36,42,45H,13-14,21-23,25-26H2,1-4H3,(H,43,44)/t27-,28-,36-/m1/s1
InChIKeyJVEFBGWZNZEZLR-IKXMMLORSA-N
MW699.99 g/mol
LogP7.34
Rot. Bonds10

About 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

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 (PubChem CID 170950931) has the molecular formula C39H47F2N5OSSi and a molecular weight of 699.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID170950931
Molecular FormulaC39H47F2N5OSSi
Molecular Weight699.99 g/mol
Exact Mass699.32
IUPAC Name5-[(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
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N[C@@H]3CCCNC3)s2)N1CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C39H47F2N5OSSi/c1-27-22-32-31-19-11-12-20-33(31)45-35(32)36(34-24-43-37(48-34)44-28-14-13-21-42-23-28)46(27)25-39(40,41)26-47-49(38(2,3)4,29-15-7-5-8-16-29)30-17-9-6-10-18-30/h5-12,15-20,24,27-28,36,42,45H,13-14,21-23,25-26H2,1-4H3,(H,43,44)/t27-,28-,36-/m1/s1
InChIKeyJVEFBGWZNZEZLR-IKXMMLORSA-N
XLogP7.34
TPSA65.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.99
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[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
[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-[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
2,2-difluoro-3-[(1S,3R)-1-[2-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]-1,3-thiazol-5-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
CID 170950826
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
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-(azetidin-3-yloxy)-2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole
CID 170950734
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
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-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-(1-propylazetidin-3-yl)oxy-1,3-thiazole
CID 170950761
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
5-bromo-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole
CID 170950871

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N[C@@H]3CCCNC3)s2)N1CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is JVEFBGWZNZEZLR-IKXMMLORSA-N. The full InChI is InChI=1S/C39H47F2N5OSSi/c1-27-22-32-31-19-11-12-20-33(31)45-35(32)36(34-24-43-37(48-34)44-28-14-13-21-42-23-28)46(27)25-39(40,41)26-47-49(38(2,3)4,29-15-7-5-8-16-29)30-17-9-6-10-18-30/h5-12,15-20,24,27-28,36,42,45H,13-14,21-23,25-26H2,1-4H3,(H,43,44)/t27-,28-,36-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 699.99 g/mol, XLogP of 7.34, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170950931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).