2-[5-ethyl-6-[4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)-2-bicyclo[2.1.1]hexanyl]acetamide

C35H38F3N7O6S — CID 177160249

IUPAC2-[5-ethyl-6-[4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)-2-bicyclo[2.1.1]hexanyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3c(OC)[nH]cc(C)c3=O)CC2)c(=O)c2sc(-c3ccnc(OC)c3)nc2n1CC(=O)NC1CC2(C(F)(F)F)CC1C2
InChIInChI=1S/C35H38F3N7O6S/c1-5-22-26(43-8-10-44(11-9-43)33(49)25-27(47)18(2)16-40-31(25)51-4)28(48)29-30(42-32(52-29)19-6-7-39-24(12-19)50-3)45(22)17-23(46)41-21-15-34(35(36,37)38)13-20(21)14-34/h6-7,12,16,20-21H,5,8-11,13-15,17H2,1-4H3,(H,40,47)(H,41,46)
InChIKeyGXZRDRWQLPYVHH-UHFFFAOYSA-N
MW741.79 g/mol
LogP3.91
Rot. Bonds9

About 2-[5-ethyl-6-[4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)-2-bicyclo[2.1.1]hexanyl]acetamide

2-[5-ethyl-6-[4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)-2-bicyclo[2.1.1]hexanyl]acetamide (PubChem CID 177160249) has the molecular formula C35H38F3N7O6S and a molecular weight of 741.79 g/mol. Its IUPAC name is 2-[5-ethyl-6-[4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)-2-bicyclo[2.1.1]hexanyl]acetamide.

Molecular Properties

Compound Name2-[5-ethyl-6-[4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)-2-bicyclo[2.1.1]hexanyl]acetamide
PubChem CID177160249
Molecular FormulaC35H38F3N7O6S
Molecular Weight741.79 g/mol
Exact Mass741.26
IUPAC Name2-[5-ethyl-6-[4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)-2-bicyclo[2.1.1]hexanyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3c(OC)[nH]cc(C)c3=O)CC2)c(=O)c2sc(-c3ccnc(OC)c3)nc2n1CC(=O)NC1CC2(C(F)(F)F)CC1C2
InChIInChI=1S/C35H38F3N7O6S/c1-5-22-26(43-8-10-44(11-9-43)33(49)25-27(47)18(2)16-40-31(25)51-4)28(48)29-30(42-32(52-29)19-6-7-39-24(12-19)50-3)45(22)17-23(46)41-21-15-34(35(36,37)38)13-20(21)14-34/h6-7,12,16,20-21H,5,8-11,13-15,17H2,1-4H3,(H,40,47)(H,41,46)
InChIKeyGXZRDRWQLPYVHH-UHFFFAOYSA-N
XLogP3.91
TPSA151.75 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.79
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[5-ethyl-6-[4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)-2-bicyclo[2.1.1]hexanyl]acetamide with MolForge

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Related Compounds

2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide;hydrochloride
CID 176172594
2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 176172595
5-ethyl-2-(2-methoxy-4-pyridinyl)-6-piperazin-1-yl-4H-[1,3]thiazolo[4,5-b]pyridin-7-one;2,2,2-trifluoroacetic acid
CID 176172615
Tert-butyl 4-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-4-[2-oxo-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]ethyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]piperazine-1-carboxylate
CID 176172623
N-[2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]thiazolo[4,5-b]pyridin-4-yl]-3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide;hydrochloride
CID 176803937
2-[5-ethyl-6-[4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 177160084
2-[5-ethyl-6-[4-(5-fluoro-2-methoxy-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide
CID 177160141
N-[2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]thiazolo[4,5-b]pyridin-4-yl]-3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 176803938
5-ethyl-2-(2-methoxy-4-pyridinyl)-6-piperazin-1-yl-4H-[1,3]thiazolo[4,5-b]pyridin-7-one
CID 176172616
tert-butyl 4-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-6-yl]piperazine-1-carboxylate
CID 176172624

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-6-[4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)-2-bicyclo[2.1.1]hexanyl]acetamide?
The IUPAC name of 2-[5-ethyl-6-[4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)-2-bicyclo[2.1.1]hexanyl]acetamide (CID 177160249) is 2-[5-ethyl-6-[4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)-2-bicyclo[2.1.1]hexanyl]acetamide.
What is the SMILES notation for 2-[5-ethyl-6-[4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)-2-bicyclo[2.1.1]hexanyl]acetamide?
The canonical SMILES for 2-[5-ethyl-6-[4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)-2-bicyclo[2.1.1]hexanyl]acetamide is CCc1c(N2CCN(C(=O)c3c(OC)[nH]cc(C)c3=O)CC2)c(=O)c2sc(-c3ccnc(OC)c3)nc2n1CC(=O)NC1CC2(C(F)(F)F)CC1C2.
What is the InChIKey of 2-[5-ethyl-6-[4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)-2-bicyclo[2.1.1]hexanyl]acetamide?
The InChIKey is GXZRDRWQLPYVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N7O6S/c1-5-22-26(43-8-10-44(11-9-43)33(49)25-27(47)18(2)16-40-31(25)51-4)28(48)29-30(42-32(52-29)19-6-7-39-24(12-19)50-3)45(22)17-23(46)41-21-15-34(35(36,37)38)13-20(21)14-34/h6-7,12,16,20-21H,5,8-11,13-15,17H2,1-4H3,(H,40,47)(H,41,46).
What are the key properties of 2-[5-ethyl-6-[4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)-2-bicyclo[2.1.1]hexanyl]acetamide?
2-[5-ethyl-6-[4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)-2-bicyclo[2.1.1]hexanyl]acetamide has a molecular weight of 741.79 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-6-[4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)-2-bicyclo[2.1.1]hexanyl]acetamide is sourced from PubChem (CID 177160249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).