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

C74H68Cl2F6N10O11 — CID 167610302

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] 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
SMILESC=O.FC(F)(F)c1ccc(CCc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1.O=C(OC1/C=C\CCCCC1)n1cc(Cc2ccc(CCc3ccc(C(F)(F)F)nc3)nc2)c2cc(Cl)cnc21.O=C(Oc1ccc([N+](=O)[O-])cc1)OC1/C=C\CCCCC1.[3H]C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H28ClF3N4O2.C21H16ClF3N4.C15H17NO5.C7H5NO3.CH2O/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;9-5-6-1-3-7(4-2-6)8(10)11;1-2/h4,6,9-10,12-13,15-19,25H,1-3,5,7-8,11,14H2;2-3,5-6,8-12H,1,4,7H2,(H,28,29);4,6,8-11,13H,1-3,5,7H2;1-5H;1H2/b6-4-;;6-4-;;/i;;;5T;
InChIKeyKYHLVGZOHSRCMJ-POSAYWDRSA-N
MW1460.32 g/mol
LogP18.37
Rot. Bonds16

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] 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

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 (PubChem CID 167610302) has the molecular formula C74H68Cl2F6N10O11 and a molecular weight of 1460.32 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] 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.

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] 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
PubChem CID167610302
Molecular FormulaC74H68Cl2F6N10O11
Molecular Weight1460.32 g/mol
Exact Mass1458.44
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] 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
SMILESC=O.FC(F)(F)c1ccc(CCc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1.O=C(OC1/C=C\CCCCC1)n1cc(Cc2ccc(CCc3ccc(C(F)(F)F)nc3)nc2)c2cc(Cl)cnc21.O=C(Oc1ccc([N+](=O)[O-])cc1)OC1/C=C\CCCCC1.[3H]C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H28ClF3N4O2.C21H16ClF3N4.C15H17NO5.C7H5NO3.CH2O/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;9-5-6-1-3-7(4-2-6)8(10)11;1-2/h4,6,9-10,12-13,15-19,25H,1-3,5,7-8,11,14H2;2-3,5-6,8-12H,1,4,7H2,(H,28,29);4,6,8-11,13H,1-3,5,7H2;1-5H;1H2/b6-4-;;6-4-;;/i;;;5T;
InChIKeyKYHLVGZOHSRCMJ-POSAYWDRSA-N
XLogP18.37
TPSA280.31 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001460.32
LogP ≤ 518.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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'}

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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] 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?
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] 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) 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] 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.
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] 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?
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] 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 is C=O.FC(F)(F)c1ccc(CCc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1.O=C(OC1/C=C\CCCCC1)n1cc(Cc2ccc(CCc3ccc(C(F)(F)F)nc3)nc2)c2cc(Cl)cnc21.O=C(Oc1ccc([N+](=O)[O-])cc1)OC1/C=C\CCCCC1.[3H]C(=O)c1ccc([N+](=O)[O-])cc1.
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] 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?
The InChIKey is KYHLVGZOHSRCMJ-POSAYWDRSA-N. The full InChI is InChI=1S/C30H28ClF3N4O2.C21H16ClF3N4.C15H17NO5.C7H5NO3.CH2O/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;9-5-6-1-3-7(4-2-6)8(10)11;1-2/h4,6,9-10,12-13,15-19,25H,1-3,5,7-8,11,14H2;2-3,5-6,8-12H,1,4,7H2,(H,28,29);4,6,8-11,13H,1-3,5,7H2;1-5H;1H2/b6-4-;;6-4-;;/i;;;5T;.
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] 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?
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 has a molecular weight of 1460.32 g/mol, XLogP of 18.37, 16 rotatable bonds, 1 hydrogen bond donors, and 18 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] 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 is sourced from PubChem (CID 167610302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).