2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[(3R)-1-(trifluoromethyl)-3-tricyclo[3.1.0.02,6]hexanyl]acetamide

C35H32F3N7O7 — CID 177160232

IUPAC2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[(3R)-1-(trifluoromethyl)-3-tricyclo[3.1.0.02,6]hexanyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c2nc(-c3ccnc(OC)c3)oc2n1CC(=O)NC1CC2C3C1C23C(F)(F)F
InChIInChI=1S/C35H32F3N7O7/c1-3-20-28(43-8-10-44(11-9-43)32(49)24-21(46)5-4-18-30(24)51-15-40-18)29(48)27-33(52-31(42-27)16-6-7-39-23(12-16)50-2)45(20)14-22(47)41-19-13-17-25-26(19)34(17,25)35(36,37)38/h4-7,12,15,17,19,25-26,46H,3,8-11,13-14H2,1-2H3,(H,41,47)
InChIKeyQRNZXEGJEZFCGR-UHFFFAOYSA-N
MW719.68 g/mol
LogP3.74
Rot. Bonds8

About 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[(3R)-1-(trifluoromethyl)-3-tricyclo[3.1.0.02,6]hexanyl]acetamide

2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[(3R)-1-(trifluoromethyl)-3-tricyclo[3.1.0.02,6]hexanyl]acetamide (PubChem CID 177160232) has the molecular formula C35H32F3N7O7 and a molecular weight of 719.68 g/mol. Its IUPAC name is 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[(3R)-1-(trifluoromethyl)-3-tricyclo[3.1.0.02,6]hexanyl]acetamide.

Molecular Properties

Compound Name2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[(3R)-1-(trifluoromethyl)-3-tricyclo[3.1.0.02,6]hexanyl]acetamide
PubChem CID177160232
Molecular FormulaC35H32F3N7O7
Molecular Weight719.68 g/mol
Exact Mass719.23
IUPAC Name2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[(3R)-1-(trifluoromethyl)-3-tricyclo[3.1.0.02,6]hexanyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c2nc(-c3ccnc(OC)c3)oc2n1CC(=O)NC1CC2C3C1C23C(F)(F)F
InChIInChI=1S/C35H32F3N7O7/c1-3-20-28(43-8-10-44(11-9-43)32(49)24-21(46)5-4-18-30(24)51-15-40-18)29(48)27-33(52-31(42-27)16-6-7-39-23(12-16)50-2)45(20)14-22(47)41-19-13-17-25-26(19)34(17,25)35(36,37)38/h4-7,12,15,17,19,25-26,46H,3,8-11,13-14H2,1-2H3,(H,41,47)
InChIKeyQRNZXEGJEZFCGR-UHFFFAOYSA-N
XLogP3.74
TPSA169.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.68
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[(3R)-1-(trifluoromethyl)-3-tricyclo[3.1.0.02,6]hexanyl]acetamide with MolForge

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Related Compounds

2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide
CID 177160022
2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide
CID 177160273
2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[[4-(trifluoromethyl)cuban-1-yl]methyl]acetamide
CID 177160140
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-2H-indazole-4-carbonyl)piperazin-1-yl]-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
CID 175680327
2-[2-(dimethylamino)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide
CID 177160128
N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
CID 176509698
2-[5-ethyl-6-[4-[2-methoxy-4-oxo-5-(oxolan-3-yl)-1H-pyridine-3-carbonyl]piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide
CID 176509653
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
CID 172629443
2-[2-(1-azaspiro[3.3]heptan-1-yl)-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 175680355
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
CID 175680319
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,3-difluoropyrrolidin-1-yl)-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
CID 172629637
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-cyclopropyl-6-ethyl-7-[(2S)-4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)-2-methylpiperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
CID 172629898

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[(3R)-1-(trifluoromethyl)-3-tricyclo[3.1.0.02,6]hexanyl]acetamide?
The IUPAC name of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[(3R)-1-(trifluoromethyl)-3-tricyclo[3.1.0.02,6]hexanyl]acetamide (CID 177160232) is 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[(3R)-1-(trifluoromethyl)-3-tricyclo[3.1.0.02,6]hexanyl]acetamide.
What is the SMILES notation for 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[(3R)-1-(trifluoromethyl)-3-tricyclo[3.1.0.02,6]hexanyl]acetamide?
The canonical SMILES for 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[(3R)-1-(trifluoromethyl)-3-tricyclo[3.1.0.02,6]hexanyl]acetamide is CCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c2nc(-c3ccnc(OC)c3)oc2n1CC(=O)NC1CC2C3C1C23C(F)(F)F.
What is the InChIKey of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[(3R)-1-(trifluoromethyl)-3-tricyclo[3.1.0.02,6]hexanyl]acetamide?
The InChIKey is QRNZXEGJEZFCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3N7O7/c1-3-20-28(43-8-10-44(11-9-43)32(49)24-21(46)5-4-18-30(24)51-15-40-18)29(48)27-33(52-31(42-27)16-6-7-39-23(12-16)50-2)45(20)14-22(47)41-19-13-17-25-26(19)34(17,25)35(36,37)38/h4-7,12,15,17,19,25-26,46H,3,8-11,13-14H2,1-2H3,(H,41,47).
What are the key properties of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[(3R)-1-(trifluoromethyl)-3-tricyclo[3.1.0.02,6]hexanyl]acetamide?
2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[(3R)-1-(trifluoromethyl)-3-tricyclo[3.1.0.02,6]hexanyl]acetamide has a molecular weight of 719.68 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[(3R)-1-(trifluoromethyl)-3-tricyclo[3.1.0.02,6]hexanyl]acetamide is sourced from PubChem (CID 177160232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).