3-[6-bromo-2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine-7-carboximidoyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C21H22BrN7O — CID 123392439

IUPAC3-[6-bromo-2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine-7-carboximidoyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILES[H]/N=C(/c1c(Br)cnc2nc(-c3c(C)nn(C)c3C)[nH]c12)C1C2C=CC(C2)C1C(N)=O
InChIInChI=1S/C21H22BrN7O/c1-8-13(9(2)29(3)28-8)20-26-18-16(12(22)7-25-21(18)27-20)17(23)14-10-4-5-11(6-10)15(14)19(24)30/h4-5,7,10-11,14-15,23H,6H2,1-3H3,(H2,24,30)(H,25,26,27)/b23-17+
InChIKeyVTPHVPZVWAYNMP-HAVVHWLPSA-N
MW468.36 g/mol
LogP3.03
Rot. Bonds4

About 3-[6-bromo-2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine-7-carboximidoyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

3-[6-bromo-2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine-7-carboximidoyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 123392439) has the molecular formula C21H22BrN7O and a molecular weight of 468.36 g/mol. Its IUPAC name is 3-[6-bromo-2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine-7-carboximidoyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name3-[6-bromo-2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine-7-carboximidoyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID123392439
Molecular FormulaC21H22BrN7O
Molecular Weight468.36 g/mol
Exact Mass467.11
IUPAC Name3-[6-bromo-2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine-7-carboximidoyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILES[H]/N=C(/c1c(Br)cnc2nc(-c3c(C)nn(C)c3C)[nH]c12)C1C2C=CC(C2)C1C(N)=O
InChIInChI=1S/C21H22BrN7O/c1-8-13(9(2)29(3)28-8)20-26-18-16(12(22)7-25-21(18)27-20)17(23)14-10-4-5-11(6-10)15(14)19(24)30/h4-5,7,10-11,14-15,23H,6H2,1-3H3,(H2,24,30)(H,25,26,27)/b23-17+
InChIKeyVTPHVPZVWAYNMP-HAVVHWLPSA-N
XLogP3.03
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[6-chloro-2-(4-chlorophenyl)-1H-imidazo[4,5-b]pyridine-7-carboximidoyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 123466647
3-[2-[6-chloro-2-(2-chlorophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-iminoethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 123917432
(1S,2S,3R,4S)-3-[[6-bromo-2-(2-pyrazol-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 71678321
5-bromo-2-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-amine
CID 66297403
3-methyl-8-(1,3,5-trimethylpyrazol-4-yl)-7H-purine-2,6-dione
CID 115925707
(1S,2S,3R,4R)-3-[[6-chloro-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 90665978
tert-butyl 2-[8-[2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetate
CID 167623879
[(1S,2S,3R,4R)-3-[[6-bromo-2-(6-morpholin-4-yl-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate
CID 118643602
4,6-dimethyl-2-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1H-benzimidazole
CID 82949000
2-(1,3,5-trimethylpyrazol-4-yl)-1,3-thiazole-5-carboxamide
CID 117091985
5-[(2-bromophenyl)methoxy]-1,3-dimethylpyrazole-4-carboximidamide
CID 82824514
(1S,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 7218089

Frequently Asked Questions

What is the IUPAC name of 3-[6-bromo-2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine-7-carboximidoyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of 3-[6-bromo-2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine-7-carboximidoyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 123392439) is 3-[6-bromo-2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine-7-carboximidoyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for 3-[6-bromo-2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine-7-carboximidoyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for 3-[6-bromo-2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine-7-carboximidoyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is [H]/N=C(/c1c(Br)cnc2nc(-c3c(C)nn(C)c3C)[nH]c12)C1C2C=CC(C2)C1C(N)=O.
What is the InChIKey of 3-[6-bromo-2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine-7-carboximidoyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is VTPHVPZVWAYNMP-HAVVHWLPSA-N. The full InChI is InChI=1S/C21H22BrN7O/c1-8-13(9(2)29(3)28-8)20-26-18-16(12(22)7-25-21(18)27-20)17(23)14-10-4-5-11(6-10)15(14)19(24)30/h4-5,7,10-11,14-15,23H,6H2,1-3H3,(H2,24,30)(H,25,26,27)/b23-17+.
What are the key properties of 3-[6-bromo-2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine-7-carboximidoyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
3-[6-bromo-2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine-7-carboximidoyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 468.36 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-bromo-2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine-7-carboximidoyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 123392439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).