2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-fluoro-1-bicyclo[2.1.1]hexanyl)acetamide

C32H37FN8O6 — CID 177160115

IUPAC2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-fluoro-1-bicyclo[2.1.1]hexanyl)acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncc4c(c3O)CCO4)CC2)c(=O)c2nn(C3=CCOCC3)nc2n1CC(=O)NC12CC(F)C(C1)C2
InChIInChI=1S/C32H37FN8O6/c1-2-22-27(38-6-8-39(9-7-38)31(45)26-28(43)20-5-12-47-23(20)16-34-26)29(44)25-30(37-41(36-25)19-3-10-46-11-4-19)40(22)17-24(42)35-32-13-18(14-32)21(33)15-32/h3,16,18,21,43H,2,4-15,17H2,1H3,(H,35,42)
InChIKeyWTRHNFYTURLAQD-UHFFFAOYSA-N
MW648.70 g/mol
LogP1.42
Rot. Bonds7

About 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-fluoro-1-bicyclo[2.1.1]hexanyl)acetamide

2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-fluoro-1-bicyclo[2.1.1]hexanyl)acetamide (PubChem CID 177160115) has the molecular formula C32H37FN8O6 and a molecular weight of 648.70 g/mol. Its IUPAC name is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-fluoro-1-bicyclo[2.1.1]hexanyl)acetamide.

Molecular Properties

Compound Name2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-fluoro-1-bicyclo[2.1.1]hexanyl)acetamide
PubChem CID177160115
Molecular FormulaC32H37FN8O6
Molecular Weight648.70 g/mol
Exact Mass648.28
IUPAC Name2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-fluoro-1-bicyclo[2.1.1]hexanyl)acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncc4c(c3O)CCO4)CC2)c(=O)c2nn(C3=CCOCC3)nc2n1CC(=O)NC12CC(F)C(C1)C2
InChIInChI=1S/C32H37FN8O6/c1-2-22-27(38-6-8-39(9-7-38)31(45)26-28(43)20-5-12-47-23(20)16-34-26)29(44)25-30(37-41(36-25)19-3-10-46-11-4-19)40(22)17-24(42)35-32-13-18(14-32)21(33)15-32/h3,16,18,21,43H,2,4-15,17H2,1H3,(H,35,42)
InChIKeyWTRHNFYTURLAQD-UHFFFAOYSA-N
XLogP1.42
TPSA156.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.70
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-fluoro-1-bicyclo[2.1.1]hexanyl)acetamide with MolForge

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Related Compounds

2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 176403578
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-(3-fluoro-1-bicyclo[2.1.1]hexanyl)acetamide
CID 177160017
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide
CID 177160051
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[(4R)-4-(trifluoromethyl)-2-bicyclo[3.1.1]heptanyl]acetamide
CID 177160057
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethoxy)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 177160104
2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(5-fluoro-3-methylidenepentyl)acetamide
CID 177160113
N-[(3R)-3-(difluoromethyl)-1-bicyclo[2.1.1]hexanyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]acetamide
CID 177160153
2-[3-amino-2-(3,6-dihydro-2H-pyran-4-yldiazenyl)-6-ethyl-5-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-4-oxo-1-pyridinyl]-N-propylacetamide;3,3-difluorobut-1-ene
CID 177160169
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-(4-fluoro-1-bicyclo[2.1.1]hexanyl)acetamide
CID 177160197
2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 177160230
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethoxy)-1-bicyclo[2.1.1]hexanyl]acetamide
CID 177160240
2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[(3R)-3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide
CID 177160289

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-fluoro-1-bicyclo[2.1.1]hexanyl)acetamide?
The IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-fluoro-1-bicyclo[2.1.1]hexanyl)acetamide (CID 177160115) is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-fluoro-1-bicyclo[2.1.1]hexanyl)acetamide.
What is the SMILES notation for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-fluoro-1-bicyclo[2.1.1]hexanyl)acetamide?
The canonical SMILES for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-fluoro-1-bicyclo[2.1.1]hexanyl)acetamide is CCc1c(N2CCN(C(=O)c3ncc4c(c3O)CCO4)CC2)c(=O)c2nn(C3=CCOCC3)nc2n1CC(=O)NC12CC(F)C(C1)C2.
What is the InChIKey of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-fluoro-1-bicyclo[2.1.1]hexanyl)acetamide?
The InChIKey is WTRHNFYTURLAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN8O6/c1-2-22-27(38-6-8-39(9-7-38)31(45)26-28(43)20-5-12-47-23(20)16-34-26)29(44)25-30(37-41(36-25)19-3-10-46-11-4-19)40(22)17-24(42)35-32-13-18(14-32)21(33)15-32/h3,16,18,21,43H,2,4-15,17H2,1H3,(H,35,42).
What are the key properties of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-fluoro-1-bicyclo[2.1.1]hexanyl)acetamide?
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-fluoro-1-bicyclo[2.1.1]hexanyl)acetamide has a molecular weight of 648.70 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-fluoro-1-bicyclo[2.1.1]hexanyl)acetamide is sourced from PubChem (CID 177160115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).