N-[(1S)-1-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide

About N-[(1S)-1-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide

N-[(1S)-1-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide (PubChem CID 162530240) has the molecular formula C26H17BrF7N5OS2 and a molecular weight of 692.48 g/mol. Its IUPAC name is N-[(1S)-1-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide.

Molecular Properties

Compound Name	N-[(1S)-1-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide
PubChem CID	162530240
Molecular Formula	C26H17BrF7N5OS2
Molecular Weight	692.48 g/mol
Exact Mass	690.99
IUPAC Name	N-[(1S)-1-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide
SMILES	CSc1nc2nc([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C=C[C@H]43)c(Br)cc2s1
InChI	InChI=1S/C26H17BrF7N5OS2/c1-41-24-37-23-17(42-24)8-15(27)20(36-23)16(6-10-4-11(28)7-12(29)5-10)35-18(40)9-39-22-19(21(38-39)26(32,33)34)13-2-3-14(13)25(22,30)31/h2-5,7-8,13-14,16H,6,9H2,1H3,(H,35,40)/t13-,14+,16-/m0/s1
InChIKey	ZPTXYTSBBHCGDZ-LZWOXQAQSA-N
XLogP	7.14
TPSA	72.70 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.48
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide?

The IUPAC name of N-[(1S)-1-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide (CID 162530240) is N-[(1S)-1-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide?

The canonical SMILES for N-[(1S)-1-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide is CSc1nc2nc([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C=C[C@H]43)c(Br)cc2s1.

What is the InChIKey of N-[(1S)-1-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide?

The InChIKey is ZPTXYTSBBHCGDZ-LZWOXQAQSA-N. The full InChI is InChI=1S/C26H17BrF7N5OS2/c1-41-24-37-23-17(42-24)8-15(27)20(36-23)16(6-10-4-11(28)7-12(29)5-10)35-18(40)9-39-22-19(21(38-39)26(32,33)34)13-2-3-14(13)25(22,30)31/h2-5,7-8,13-14,16H,6,9H2,1H3,(H,35,40)/t13-,14+,16-/m0/s1.

What are the key properties of N-[(1S)-1-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide?

N-[(1S)-1-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide has a molecular weight of 692.48 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide is sourced from PubChem (CID 162530240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).