(6-bromo-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide

C43H28BrF6N7O4 — CID 123647906

IUPAC(6-bromo-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide
SMILESNC(=O)c1ccc(C(F)(F)F)cc1.O=C(Cc1ccc(C(=O)c2c[nH]c3ncccc23)cn1)c1ccc(C(F)(F)F)cc1.O=C(c1ccc(Br)nc1)c1c[nH]c2ncccc12
InChIInChI=1S/C22H14F3N3O2.C13H8BrN3O.C8H6F3NO/c23-22(24,25)15-6-3-13(4-7-15)19(29)10-16-8-5-14(11-27-16)20(30)18-12-28-21-17(18)2-1-9-26-21;14-11-4-3-8(6-16-11)12(18)10-7-17-13-9(10)2-1-5-15-13;9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-9,11-12H,10H2,(H,26,28);1-7H,(H,15,17);1-4H,(H2,12,13)
InChIKeyZVDITEJBNXPCCR-UHFFFAOYSA-N
MW900.63 g/mol
LogP9.39
Rot. Bonds8

About (6-bromo-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide

(6-bromo-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide (PubChem CID 123647906) has the molecular formula C43H28BrF6N7O4 and a molecular weight of 900.63 g/mol. Its IUPAC name is (6-bromo-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name(6-bromo-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide
PubChem CID123647906
Molecular FormulaC43H28BrF6N7O4
Molecular Weight900.63 g/mol
Exact Mass899.13
IUPAC Name(6-bromo-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide
SMILESNC(=O)c1ccc(C(F)(F)F)cc1.O=C(Cc1ccc(C(=O)c2c[nH]c3ncccc23)cn1)c1ccc(C(F)(F)F)cc1.O=C(c1ccc(Br)nc1)c1c[nH]c2ncccc12
InChIInChI=1S/C22H14F3N3O2.C13H8BrN3O.C8H6F3NO/c23-22(24,25)15-6-3-13(4-7-15)19(29)10-16-8-5-14(11-27-16)20(30)18-12-28-21-17(18)2-1-9-26-21;14-11-4-3-8(6-16-11)12(18)10-7-17-13-9(10)2-1-5-15-13;9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-9,11-12H,10H2,(H,26,28);1-7H,(H,15,17);1-4H,(H2,12,13)
InChIKeyZVDITEJBNXPCCR-UHFFFAOYSA-N
XLogP9.39
TPSA177.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.63
LogP ≤ 59.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (6-bromo-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-[2-fluoro-3-[5-[6-(trifluoromethyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide
CID 60163849
US10030016, Example 336
CID 68160260
1-[(R)-2-Methyl-4-(1-phenyl-methanoyl)-piperazin-1-yl]-2-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-ethane-1,2-dione and 1-[(R)-2-methyl-4-(1-phenyl-methanoyl)-piperazin-1-yl]-2-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-ethane-1,2-dione
CID 5495809
1-[(R)-2-Methyl-4-(1-phenyl-methanoyl)-piperazin-1-yl]-2-(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-ethane-1,2-dione and 1-[(R)-2-methyl-4-(1-phenyl-methanoyl)-piperazin-1-yl]-2-(4-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-ethane-1,2-dione
CID 5495812
1-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 58086128
[6-[2-(3-fluorophenyl)ethyl]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 58086260
1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
CID 58086728
1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanone
CID 58086900
[6-[2-(4-fluorophenyl)ethyl]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 58087207
3-[[2-fluoro-6-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 58259376
3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 58259398
2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone
CID 58338410

Frequently Asked Questions

What is the IUPAC name of (6-bromo-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide?
The IUPAC name of (6-bromo-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide (CID 123647906) is (6-bromo-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide.
What is the SMILES notation for (6-bromo-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide?
The canonical SMILES for (6-bromo-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide is NC(=O)c1ccc(C(F)(F)F)cc1.O=C(Cc1ccc(C(=O)c2c[nH]c3ncccc23)cn1)c1ccc(C(F)(F)F)cc1.O=C(c1ccc(Br)nc1)c1c[nH]c2ncccc12.
What is the InChIKey of (6-bromo-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide?
The InChIKey is ZVDITEJBNXPCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O2.C13H8BrN3O.C8H6F3NO/c23-22(24,25)15-6-3-13(4-7-15)19(29)10-16-8-5-14(11-27-16)20(30)18-12-28-21-17(18)2-1-9-26-21;14-11-4-3-8(6-16-11)12(18)10-7-17-13-9(10)2-1-5-15-13;9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-9,11-12H,10H2,(H,26,28);1-7H,(H,15,17);1-4H,(H2,12,13).
What are the key properties of (6-bromo-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide?
(6-bromo-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide has a molecular weight of 900.63 g/mol, XLogP of 9.39, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide is sourced from PubChem (CID 123647906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).