5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;cyclooctyl 5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate

C66H63Cl2F6N9O7 — CID 159617588

IUPAC5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;cyclooctyl 5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESFC(F)(F)c1ccc(CCc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1.O=C(OC1CCCCCCC1)n1cc(Cc2ccc(CCc3ccc(C(F)(F)F)nc3)nc2)c2cc(Cl)cnc21.O=C(Oc1ccc([N+](=O)[O-])cc1)OC1/C=C\CCCCC1
InChIInChI=1S/C30H30ClF3N4O2.C21H16ClF3N4.C15H17NO5/c31-23-15-26-22(19-38(28(26)37-18-23)29(39)40-25-6-4-2-1-3-5-7-25)14-21-9-12-24(35-17-21)11-8-20-10-13-27(36-16-20)30(32,33)34;22-16-8-18-15(11-28-20(18)29-12-16)7-14-2-5-17(26-10-14)4-1-13-3-6-19(27-9-13)21(23,24)25;17-15(20-13-6-4-2-1-3-5-7-13)21-14-10-8-12(9-11-14)16(18)19/h9-10,12-13,15-19,25H,1-8,11,14H2;2-3,5-6,8-12H,1,4,7H2,(H,28,29);4,6,8-11,13H,1-3,5,7H2/b;;6-4-
InChIKeyMNMAOUKEJAUSKQ-WJHOMJNYSA-N
MW1279.18 g/mol
LogP17.37
Rot. Bonds14

About 5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;cyclooctyl 5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate

5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;cyclooctyl 5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 159617588) has the molecular formula C66H63Cl2F6N9O7 and a molecular weight of 1279.18 g/mol. Its IUPAC name is 5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;cyclooctyl 5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Name5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;cyclooctyl 5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID159617588
Molecular FormulaC66H63Cl2F6N9O7
Molecular Weight1279.18 g/mol
Exact Mass1277.41
IUPAC Name5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;cyclooctyl 5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESFC(F)(F)c1ccc(CCc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1.O=C(OC1CCCCCCC1)n1cc(Cc2ccc(CCc3ccc(C(F)(F)F)nc3)nc2)c2cc(Cl)cnc21.O=C(Oc1ccc([N+](=O)[O-])cc1)OC1/C=C\CCCCC1
InChIInChI=1S/C30H30ClF3N4O2.C21H16ClF3N4.C15H17NO5/c31-23-15-26-22(19-38(28(26)37-18-23)29(39)40-25-6-4-2-1-3-5-7-25)14-21-9-12-24(35-17-21)11-8-20-10-13-27(36-16-20)30(32,33)34;22-16-8-18-15(11-28-20(18)29-12-16)7-14-2-5-17(26-10-14)4-1-13-3-6-19(27-9-13)21(23,24)25;17-15(20-13-6-4-2-1-3-5-7-13)21-14-10-8-12(9-11-14)16(18)19/h9-10,12-13,15-19,25H,1-8,11,14H2;2-3,5-6,8-12H,1,4,7H2,(H,28,29);4,6,8-11,13H,1-3,5,7H2/b;;6-4-
InChIKeyMNMAOUKEJAUSKQ-WJHOMJNYSA-N
XLogP17.37
TPSA203.03 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001279.18
LogP ≤ 517.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze 5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;cyclooctyl 5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;[(2E)-cyclooct-2-en-1-yl] 5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate
CID 165010314
5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;[(2E)-cyclooct-2-en-1-yl] 5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;formaldehyde;(4-nitrophenyl)-tritiomethanone
CID 167610302
1-[(3-aminophenyl)methyl]-3-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methanamine;methane;(4-nitrophenyl) N-[(3-methylphenyl)methyl]carbamate;hydrochloride
CID 162005113

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;cyclooctyl 5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of 5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;cyclooctyl 5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 159617588) is 5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;cyclooctyl 5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for 5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;cyclooctyl 5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for 5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;cyclooctyl 5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate is FC(F)(F)c1ccc(CCc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1.O=C(OC1CCCCCCC1)n1cc(Cc2ccc(CCc3ccc(C(F)(F)F)nc3)nc2)c2cc(Cl)cnc21.O=C(Oc1ccc([N+](=O)[O-])cc1)OC1/C=C\CCCCC1.
What is the InChIKey of 5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;cyclooctyl 5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is MNMAOUKEJAUSKQ-WJHOMJNYSA-N. The full InChI is InChI=1S/C30H30ClF3N4O2.C21H16ClF3N4.C15H17NO5/c31-23-15-26-22(19-38(28(26)37-18-23)29(39)40-25-6-4-2-1-3-5-7-25)14-21-9-12-24(35-17-21)11-8-20-10-13-27(36-16-20)30(32,33)34;22-16-8-18-15(11-28-20(18)29-12-16)7-14-2-5-17(26-10-14)4-1-13-3-6-19(27-9-13)21(23,24)25;17-15(20-13-6-4-2-1-3-5-7-13)21-14-10-8-12(9-11-14)16(18)19/h9-10,12-13,15-19,25H,1-8,11,14H2;2-3,5-6,8-12H,1,4,7H2,(H,28,29);4,6,8-11,13H,1-3,5,7H2/b;;6-4-.
What are the key properties of 5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;cyclooctyl 5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;cyclooctyl 5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 1279.18 g/mol, XLogP of 17.37, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;cyclooctyl 5-chloro-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 159617588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).