3-[1-[(2-bromo-5-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine

C18H16BrClN4 — CID 167750941

IUPAC3-[1-[(2-bromo-5-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESClc1cnc(Br)c(CN2CC=C(c3c[nH]c4ncccc34)CC2)c1
InChIInChI=1S/C18H16BrClN4/c19-17-13(8-14(20)9-22-17)11-24-6-3-12(4-7-24)16-10-23-18-15(16)2-1-5-21-18/h1-3,5,8-10H,4,6-7,11H2,(H,21,23)
InChIKeyGVKGTINVHZYBHC-UHFFFAOYSA-N
MW403.71 g/mol
LogP4.66
Rot. Bonds3

About 3-[1-[(2-bromo-5-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine

3-[1-[(2-bromo-5-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 167750941) has the molecular formula C18H16BrClN4 and a molecular weight of 403.71 g/mol. Its IUPAC name is 3-[1-[(2-bromo-5-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-[(2-bromo-5-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID167750941
Molecular FormulaC18H16BrClN4
Molecular Weight403.71 g/mol
Exact Mass402.02
IUPAC Name3-[1-[(2-bromo-5-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESClc1cnc(Br)c(CN2CC=C(c3c[nH]c4ncccc34)CC2)c1
InChIInChI=1S/C18H16BrClN4/c19-17-13(8-14(20)9-22-17)11-24-6-3-12(4-7-24)16-10-23-18-15(16)2-1-5-21-18/h1-3,5,8-10H,4,6-7,11H2,(H,21,23)
InChIKeyGVKGTINVHZYBHC-UHFFFAOYSA-N
XLogP4.66
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.71
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenol
CID 167827485
3-[1-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 167858768
5-chloro-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 167827490
5-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]oxolan-2-one
CID 154759623
3-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 31843281
3-(1-methylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 144855080
N-[(2-bromophenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 68710122
N,N-diethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-sulfonamide
CID 31843631
3-(1-methyl-2,5-dihydropyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridine
CID 58349740
5-[[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,2-oxazole
CID 71942846
(3,4-difluorophenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 24632252
3-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 24627233

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-bromo-5-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-[(2-bromo-5-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine (CID 167750941) is 3-[1-[(2-bromo-5-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[1-[(2-bromo-5-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-[(2-bromo-5-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine is Clc1cnc(Br)c(CN2CC=C(c3c[nH]c4ncccc34)CC2)c1.
What is the InChIKey of 3-[1-[(2-bromo-5-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is GVKGTINVHZYBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN4/c19-17-13(8-14(20)9-22-17)11-24-6-3-12(4-7-24)16-10-23-18-15(16)2-1-5-21-18/h1-3,5,8-10H,4,6-7,11H2,(H,21,23).
What are the key properties of 3-[1-[(2-bromo-5-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine?
3-[1-[(2-bromo-5-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 403.71 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-bromo-5-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 167750941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).