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

C43H35BrF6N8O2 — CID 161044412

IUPAC3-[(6-bromo-3-pyridinyl)methyl]-1H-pyrrolo[2,3-b]pyridine;methane;N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)benzamide;4-(trifluoromethyl)benzamide
SMILESBrc1ccc(Cc2c[nH]c3ncccc23)cn1.C.NC(=O)c1ccc(C(F)(F)F)cc1.O=C(Nc1ccc(Cc2c[nH]c3ncccc23)cn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15F3N4O.C13H10BrN3.C8H6F3NO.CH4/c22-21(23,24)16-6-4-14(5-7-16)20(29)28-18-8-3-13(11-26-18)10-15-12-27-19-17(15)2-1-9-25-19;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;/h1-9,11-12H,10H2,(H,25,27)(H,26,28,29);1-5,7-8H,6H2,(H,15,17);1-4H,(H2,12,13);1H4
InChIKeyUBHPJOIAQNCJJH-UHFFFAOYSA-N
MW889.70 g/mol
LogP10.57
Rot. Bonds7

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

3-[(6-bromo-3-pyridinyl)methyl]-1H-pyrrolo[2,3-b]pyridine;methane;N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)benzamide;4-(trifluoromethyl)benzamide (PubChem CID 161044412) has the molecular formula C43H35BrF6N8O2 and a molecular weight of 889.70 g/mol. Its IUPAC name is 3-[(6-bromo-3-pyridinyl)methyl]-1H-pyrrolo[2,3-b]pyridine;methane;N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)benzamide;4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[(6-bromo-3-pyridinyl)methyl]-1H-pyrrolo[2,3-b]pyridine;methane;N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)benzamide;4-(trifluoromethyl)benzamide
PubChem CID161044412
Molecular FormulaC43H35BrF6N8O2
Molecular Weight889.70 g/mol
Exact Mass888.20
IUPAC Name3-[(6-bromo-3-pyridinyl)methyl]-1H-pyrrolo[2,3-b]pyridine;methane;N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)benzamide;4-(trifluoromethyl)benzamide
SMILESBrc1ccc(Cc2c[nH]c3ncccc23)cn1.C.NC(=O)c1ccc(C(F)(F)F)cc1.O=C(Nc1ccc(Cc2c[nH]c3ncccc23)cn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15F3N4O.C13H10BrN3.C8H6F3NO.CH4/c22-21(23,24)16-6-4-14(5-7-16)20(29)28-18-8-3-13(11-26-18)10-15-12-27-19-17(15)2-1-9-25-19;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;/h1-9,11-12H,10H2,(H,25,27)(H,26,28,29);1-5,7-8H,6H2,(H,15,17);1-4H,(H2,12,13);1H4
InChIKeyUBHPJOIAQNCJJH-UHFFFAOYSA-N
XLogP10.57
TPSA155.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.70
LogP ≤ 510.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

4-[5-[(E)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 155552697
(E)-3-[3-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 155565616
7-methyl-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one
CID 162663527
US11524968, Example 382
CID 138561932
(E)-3-[6-[[2-[4-(2,5-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
CID 18400616
(E)-3-[6-[[2-[4-(3,4-difluorophenyl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
CID 18400685
4-fluoro-N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-yl]-3-(trifluoromethyl)benzamide
CID 25026270
N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-yl]-3-(trifluoromethyl)benzamide
CID 25026271
5-fluoro-2-methyl-N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]benzamide
CID 57619327
3,4-difluoro-N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]benzamide
CID 57619370
2-Fluoro-N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]benzamide
CID 57619376
3-fluoro-N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]benzamide
CID 57619412

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-3-pyridinyl)methyl]-1H-pyrrolo[2,3-b]pyridine;methane;N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)benzamide;4-(trifluoromethyl)benzamide?
The IUPAC name of 3-[(6-bromo-3-pyridinyl)methyl]-1H-pyrrolo[2,3-b]pyridine;methane;N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)benzamide;4-(trifluoromethyl)benzamide (CID 161044412) is 3-[(6-bromo-3-pyridinyl)methyl]-1H-pyrrolo[2,3-b]pyridine;methane;N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)benzamide;4-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-[(6-bromo-3-pyridinyl)methyl]-1H-pyrrolo[2,3-b]pyridine;methane;N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)benzamide;4-(trifluoromethyl)benzamide?
The canonical SMILES for 3-[(6-bromo-3-pyridinyl)methyl]-1H-pyrrolo[2,3-b]pyridine;methane;N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)benzamide;4-(trifluoromethyl)benzamide is Brc1ccc(Cc2c[nH]c3ncccc23)cn1.C.NC(=O)c1ccc(C(F)(F)F)cc1.O=C(Nc1ccc(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;methane;N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)benzamide;4-(trifluoromethyl)benzamide?
The InChIKey is UBHPJOIAQNCJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O.C13H10BrN3.C8H6F3NO.CH4/c22-21(23,24)16-6-4-14(5-7-16)20(29)28-18-8-3-13(11-26-18)10-15-12-27-19-17(15)2-1-9-25-19;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;/h1-9,11-12H,10H2,(H,25,27)(H,26,28,29);1-5,7-8H,6H2,(H,15,17);1-4H,(H2,12,13);1H4.
What are the key properties of 3-[(6-bromo-3-pyridinyl)methyl]-1H-pyrrolo[2,3-b]pyridine;methane;N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)benzamide;4-(trifluoromethyl)benzamide?
3-[(6-bromo-3-pyridinyl)methyl]-1H-pyrrolo[2,3-b]pyridine;methane;N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)benzamide;4-(trifluoromethyl)benzamide has a molecular weight of 889.70 g/mol, XLogP of 10.57, 7 rotatable bonds, 4 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;methane;N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)benzamide;4-(trifluoromethyl)benzamide is sourced from PubChem (CID 161044412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).