N-[2-chloro-4-(trifluoromethyl)phenyl]-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-oxotriazolo[4,5-b]pyridin-4-yl]acetamide

C34H31ClF3N9O6 — CID 176509589

IUPACN-[2-chloro-4-(trifluoromethyl)phenyl]-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-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncc4c(c3O)CCO4)CC2)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C34H31ClF3N9O6/c1-3-23-29(44-9-11-45(12-10-44)33(51)28-30(49)20-7-13-53-24(20)16-40-28)31(50)27-32(43-47(42-27)19-6-8-39-26(15-19)52-2)46(23)17-25(48)41-22-5-4-18(14-21(22)35)34(36,37)38/h4-6,8,14-16,49H,3,7,9-13,17H2,1-2H3,(H,41,48)
InChIKeyBXFSISJPEZEVCC-UHFFFAOYSA-N
MW754.13 g/mol
LogP3.86
Rot. Bonds8

About N-[2-chloro-4-(trifluoromethyl)phenyl]-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-oxotriazolo[4,5-b]pyridin-4-yl]acetamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-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-oxotriazolo[4,5-b]pyridin-4-yl]acetamide (PubChem CID 176509589) has the molecular formula C34H31ClF3N9O6 and a molecular weight of 754.13 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-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-oxotriazolo[4,5-b]pyridin-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-4-(trifluoromethyl)phenyl]-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-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
PubChem CID176509589
Molecular FormulaC34H31ClF3N9O6
Molecular Weight754.13 g/mol
Exact Mass753.20
IUPAC NameN-[2-chloro-4-(trifluoromethyl)phenyl]-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-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncc4c(c3O)CCO4)CC2)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C34H31ClF3N9O6/c1-3-23-29(44-9-11-45(12-10-44)33(51)28-30(49)20-7-13-53-24(20)16-40-28)31(50)27-32(43-47(42-27)19-6-8-39-26(15-19)52-2)46(23)17-25(48)41-22-5-4-18(14-21(22)35)34(36,37)38/h4-6,8,14-16,49H,3,7,9-13,17H2,1-2H3,(H,41,48)
InChIKeyBXFSISJPEZEVCC-UHFFFAOYSA-N
XLogP3.86
TPSA169.83 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.13
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze N-[2-chloro-4-(trifluoromethyl)phenyl]-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-oxotriazolo[4,5-b]pyridin-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-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-oxotriazolo[4,5-b]pyridin-4-yl]acetamide?
The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-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-oxotriazolo[4,5-b]pyridin-4-yl]acetamide (CID 176509589) is N-[2-chloro-4-(trifluoromethyl)phenyl]-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-oxotriazolo[4,5-b]pyridin-4-yl]acetamide.
What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-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-oxotriazolo[4,5-b]pyridin-4-yl]acetamide?
The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-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-oxotriazolo[4,5-b]pyridin-4-yl]acetamide is CCc1c(N2CCN(C(=O)c3ncc4c(c3O)CCO4)CC2)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-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-oxotriazolo[4,5-b]pyridin-4-yl]acetamide?
The InChIKey is BXFSISJPEZEVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClF3N9O6/c1-3-23-29(44-9-11-45(12-10-44)33(51)28-30(49)20-7-13-53-24(20)16-40-28)31(50)27-32(43-47(42-27)19-6-8-39-26(15-19)52-2)46(23)17-25(48)41-22-5-4-18(14-21(22)35)34(36,37)38/h4-6,8,14-16,49H,3,7,9-13,17H2,1-2H3,(H,41,48).
What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-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-oxotriazolo[4,5-b]pyridin-4-yl]acetamide?
N-[2-chloro-4-(trifluoromethyl)phenyl]-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-oxotriazolo[4,5-b]pyridin-4-yl]acetamide has a molecular weight of 754.13 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-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-oxotriazolo[4,5-b]pyridin-4-yl]acetamide is sourced from PubChem (CID 176509589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).