2-[6-[(1S,6S)-5-(1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide

C36H31ClF3N9O5 — CID 176509678

IUPAC2-[6-[(1S,6S)-5-(1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3cccc4ncoc34)[C@H]3CC[C@@H]32)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C36H31ClF3N9O5/c1-3-25-31(46-13-14-47(27-10-9-26(27)46)35(52)21-5-4-6-24-33(21)54-18-42-24)32(51)30-34(45-49(44-30)20-11-12-41-29(16-20)53-2)48(25)17-28(50)43-23-8-7-19(15-22(23)37)36(38,39)40/h4-8,11-12,15-16,18,26-27H,3,9-10,13-14,17H2,1-2H3,(H,43,50)/t26-,27-/m0/s1
InChIKeyFFGKYBXGCZHPLL-SVBPBHIXSA-N
MW762.15 g/mol
LogP5.49
Rot. Bonds8

About 2-[6-[(1S,6S)-5-(1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide

2-[6-[(1S,6S)-5-(1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 176509678) has the molecular formula C36H31ClF3N9O5 and a molecular weight of 762.15 g/mol. Its IUPAC name is 2-[6-[(1S,6S)-5-(1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[6-[(1S,6S)-5-(1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID176509678
Molecular FormulaC36H31ClF3N9O5
Molecular Weight762.15 g/mol
Exact Mass761.21
IUPAC Name2-[6-[(1S,6S)-5-(1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3cccc4ncoc34)[C@H]3CC[C@@H]32)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C36H31ClF3N9O5/c1-3-25-31(46-13-14-47(27-10-9-26(27)46)35(52)21-5-4-6-24-33(21)54-18-42-24)32(51)30-34(45-49(44-30)20-11-12-41-29(16-20)53-2)48(25)17-28(50)43-23-8-7-19(15-22(23)37)36(38,39)40/h4-8,11-12,15-16,18,26-27H,3,9-10,13-14,17H2,1-2H3,(H,43,50)/t26-,27-/m0/s1
InChIKeyFFGKYBXGCZHPLL-SVBPBHIXSA-N
XLogP5.49
TPSA153.51 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.15
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-[6-[(1S,6S)-5-(1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(1S,6S)-5-(1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[6-[(1S,6S)-5-(1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide (CID 176509678) is 2-[6-[(1S,6S)-5-(1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[6-[(1S,6S)-5-(1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[6-[(1S,6S)-5-(1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide is CCc1c(N2CCN(C(=O)c3cccc4ncoc34)[C@H]3CC[C@@H]32)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[6-[(1S,6S)-5-(1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is FFGKYBXGCZHPLL-SVBPBHIXSA-N. The full InChI is InChI=1S/C36H31ClF3N9O5/c1-3-25-31(46-13-14-47(27-10-9-26(27)46)35(52)21-5-4-6-24-33(21)54-18-42-24)32(51)30-34(45-49(44-30)20-11-12-41-29(16-20)53-2)48(25)17-28(50)43-23-8-7-19(15-22(23)37)36(38,39)40/h4-8,11-12,15-16,18,26-27H,3,9-10,13-14,17H2,1-2H3,(H,43,50)/t26-,27-/m0/s1.
What are the key properties of 2-[6-[(1S,6S)-5-(1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?
2-[6-[(1S,6S)-5-(1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 762.15 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(1S,6S)-5-(1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 176509678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).