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

C43H32BrF6N7O2 — CID 159400183

IUPAC3-[(6-bromo-3-pyridinyl)methyl]-1H-pyrrolo[2,3-b]pyridine;2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide
SMILESBrc1ccc(Cc2c[nH]c3ncccc23)cn1.NC(=O)c1ccc(C(F)(F)F)cc1.O=C(Cc1ccc(Cc2c[nH]c3ncccc23)cn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H16F3N3O.C13H10BrN3.C8H6F3NO/c23-22(24,25)17-6-4-15(5-7-17)20(29)11-18-8-3-14(12-27-18)10-16-13-28-21-19(16)2-1-9-26-21;14-12-4-3-9(7-16-12)6-10-8-17-13-11(10)2-1-5-15-13;9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-9,12-13H,10-11H2,(H,26,28);1-5,7-8H,6H2,(H,15,17);1-4H,(H2,12,13)
InChIKeyLNFVZRPXQUKQAX-UHFFFAOYSA-N
MW872.67 g/mol
LogP10.11
Rot. Bonds8

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

3-[(6-bromo-3-pyridinyl)methyl]-1H-pyrrolo[2,3-b]pyridine;2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide (PubChem CID 159400183) has the molecular formula C43H32BrF6N7O2 and a molecular weight of 872.67 g/mol. Its IUPAC name is 3-[(6-bromo-3-pyridinyl)methyl]-1H-pyrrolo[2,3-b]pyridine;2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[(6-bromo-3-pyridinyl)methyl]-1H-pyrrolo[2,3-b]pyridine;2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide
PubChem CID159400183
Molecular FormulaC43H32BrF6N7O2
Molecular Weight872.67 g/mol
Exact Mass871.17
IUPAC Name3-[(6-bromo-3-pyridinyl)methyl]-1H-pyrrolo[2,3-b]pyridine;2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide
SMILESBrc1ccc(Cc2c[nH]c3ncccc23)cn1.NC(=O)c1ccc(C(F)(F)F)cc1.O=C(Cc1ccc(Cc2c[nH]c3ncccc23)cn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H16F3N3O.C13H10BrN3.C8H6F3NO/c23-22(24,25)17-6-4-15(5-7-17)20(29)11-18-8-3-14(12-27-18)10-16-13-28-21-19(16)2-1-9-26-21;14-12-4-3-9(7-16-12)6-10-8-17-13-11(10)2-1-5-15-13;9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-9,12-13H,10-11H2,(H,26,28);1-5,7-8H,6H2,(H,15,17);1-4H,(H2,12,13)
InChIKeyLNFVZRPXQUKQAX-UHFFFAOYSA-N
XLogP10.11
TPSA143.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.67
LogP ≤ 510.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-3-pyridinyl)methyl]-1H-pyrrolo[2,3-b]pyridine;2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide?
The IUPAC name of 3-[(6-bromo-3-pyridinyl)methyl]-1H-pyrrolo[2,3-b]pyridine;2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide (CID 159400183) is 3-[(6-bromo-3-pyridinyl)methyl]-1H-pyrrolo[2,3-b]pyridine;2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-[(6-bromo-3-pyridinyl)methyl]-1H-pyrrolo[2,3-b]pyridine;2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide?
The canonical SMILES for 3-[(6-bromo-3-pyridinyl)methyl]-1H-pyrrolo[2,3-b]pyridine;2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide is Brc1ccc(Cc2c[nH]c3ncccc23)cn1.NC(=O)c1ccc(C(F)(F)F)cc1.O=C(Cc1ccc(Cc2c[nH]c3ncccc23)cn1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[(6-bromo-3-pyridinyl)methyl]-1H-pyrrolo[2,3-b]pyridine;2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide?
The InChIKey is LNFVZRPXQUKQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O.C13H10BrN3.C8H6F3NO/c23-22(24,25)17-6-4-15(5-7-17)20(29)11-18-8-3-14(12-27-18)10-16-13-28-21-19(16)2-1-9-26-21;14-12-4-3-9(7-16-12)6-10-8-17-13-11(10)2-1-5-15-13;9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-9,12-13H,10-11H2,(H,26,28);1-5,7-8H,6H2,(H,15,17);1-4H,(H2,12,13).
What are the key properties of 3-[(6-bromo-3-pyridinyl)methyl]-1H-pyrrolo[2,3-b]pyridine;2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide?
3-[(6-bromo-3-pyridinyl)methyl]-1H-pyrrolo[2,3-b]pyridine;2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide has a molecular weight of 872.67 g/mol, XLogP of 10.11, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-3-pyridinyl)methyl]-1H-pyrrolo[2,3-b]pyridine;2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide is sourced from PubChem (CID 159400183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).