N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-[2-hydroxy-6-(trifluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide

C35H37F3N8O6 — CID 176509705

IUPACN-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-[2-hydroxy-6-(trifluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3c(O)cccc3OC(F)(F)F)CC2)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)NC12CC(C3CC3)(C1)C2
InChIInChI=1S/C35H37F3N8O6/c1-3-22-29(43-11-13-44(14-12-43)32(50)27-23(47)5-4-6-24(27)52-35(36,37)38)30(49)28-31(42-46(41-28)21-9-10-39-26(15-21)51-2)45(22)16-25(48)40-34-17-33(18-34,19-34)20-7-8-20/h4-6,9-10,15,20,47H,3,7-8,11-14,16-19H2,1-2H3,(H,40,48)
InChIKeyOLMIHHNMKNIYHQ-UHFFFAOYSA-N
MW722.73 g/mol
LogP3.56
Rot. Bonds10

About N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-[2-hydroxy-6-(trifluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide

N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-[2-hydroxy-6-(trifluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide (PubChem CID 176509705) has the molecular formula C35H37F3N8O6 and a molecular weight of 722.73 g/mol. Its IUPAC name is N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-[2-hydroxy-6-(trifluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide.

Molecular Properties

Compound NameN-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-[2-hydroxy-6-(trifluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
PubChem CID176509705
Molecular FormulaC35H37F3N8O6
Molecular Weight722.73 g/mol
Exact Mass722.28
IUPAC NameN-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-[2-hydroxy-6-(trifluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3c(O)cccc3OC(F)(F)F)CC2)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)NC12CC(C3CC3)(C1)C2
InChIInChI=1S/C35H37F3N8O6/c1-3-22-29(43-11-13-44(14-12-43)32(50)27-23(47)5-4-6-24(27)52-35(36,37)38)30(49)28-31(42-46(41-28)21-9-10-39-26(15-21)51-2)45(22)16-25(48)40-34-17-33(18-34,19-34)20-7-8-20/h4-6,9-10,15,20,47H,3,7-8,11-14,16-19H2,1-2H3,(H,40,48)
InChIKeyOLMIHHNMKNIYHQ-UHFFFAOYSA-N
XLogP3.56
TPSA156.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.73
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-[2-hydroxy-6-(trifluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-[2-hydroxy-6-(trifluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide?
The IUPAC name of N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-[2-hydroxy-6-(trifluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide (CID 176509705) is N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-[2-hydroxy-6-(trifluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide.
What is the SMILES notation for N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-[2-hydroxy-6-(trifluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide?
The canonical SMILES for N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-[2-hydroxy-6-(trifluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide is CCc1c(N2CCN(C(=O)c3c(O)cccc3OC(F)(F)F)CC2)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)NC12CC(C3CC3)(C1)C2.
What is the InChIKey of N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-[2-hydroxy-6-(trifluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide?
The InChIKey is OLMIHHNMKNIYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F3N8O6/c1-3-22-29(43-11-13-44(14-12-43)32(50)27-23(47)5-4-6-24(27)52-35(36,37)38)30(49)28-31(42-46(41-28)21-9-10-39-26(15-21)51-2)45(22)16-25(48)40-34-17-33(18-34,19-34)20-7-8-20/h4-6,9-10,15,20,47H,3,7-8,11-14,16-19H2,1-2H3,(H,40,48).
What are the key properties of N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-[2-hydroxy-6-(trifluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide?
N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-[2-hydroxy-6-(trifluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide has a molecular weight of 722.73 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-[2-hydroxy-6-(trifluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide is sourced from PubChem (CID 176509705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).