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

C35H32ClF3N8O5 — CID 176509685

IUPAC2-[6-[(1S,6S)-5-(1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-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(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C35H32ClF3N8O5/c1-2-25-30(44-12-13-45(27-9-8-26(27)44)34(50)21-4-3-5-24-32(21)52-18-40-24)31(49)29-33(43-47(42-29)20-10-14-51-15-11-20)46(25)17-28(48)41-23-7-6-19(16-22(23)36)35(37,38)39/h3-7,10,16,18,26-27H,2,8-9,11-15,17H2,1H3,(H,41,48)/t26-,27-/m0/s1
InChIKeyAANDHRCVFFAULH-SVBPBHIXSA-N
MW737.14 g/mol
LogP5.36
Rot. Bonds7

About 2-[6-[(1S,6S)-5-(1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-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]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 176509685) has the molecular formula C35H32ClF3N8O5 and a molecular weight of 737.14 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]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-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]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID176509685
Molecular FormulaC35H32ClF3N8O5
Molecular Weight737.14 g/mol
Exact Mass736.21
IUPAC Name2-[6-[(1S,6S)-5-(1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-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(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C35H32ClF3N8O5/c1-2-25-30(44-12-13-45(27-9-8-26(27)44)34(50)21-4-3-5-24-32(21)52-18-40-24)31(49)29-33(43-47(42-29)20-10-14-51-15-11-20)46(25)17-28(48)41-23-7-6-19(16-22(23)36)35(37,38)39/h3-7,10,16,18,26-27H,2,8-9,11-15,17H2,1H3,(H,41,48)/t26-,27-/m0/s1
InChIKeyAANDHRCVFFAULH-SVBPBHIXSA-N
XLogP5.36
TPSA140.62 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.14
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[6-[(1S,6S)-5-(1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-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]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-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]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide (CID 176509685) is 2-[6-[(1S,6S)-5-(1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-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]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-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]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-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(C3=CCOCC3)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]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is AANDHRCVFFAULH-SVBPBHIXSA-N. The full InChI is InChI=1S/C35H32ClF3N8O5/c1-2-25-30(44-12-13-45(27-9-8-26(27)44)34(50)21-4-3-5-24-32(21)52-18-40-24)31(49)29-33(43-47(42-29)20-10-14-51-15-11-20)46(25)17-28(48)41-23-7-6-19(16-22(23)36)35(37,38)39/h3-7,10,16,18,26-27H,2,8-9,11-15,17H2,1H3,(H,41,48)/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]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-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]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 737.14 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 11 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]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 176509685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).