N-(diaminomethylidene)-1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide;1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxylic acid;hydrochloride

C27H22ClN9O3 — CID 86596025

IUPACN-(diaminomethylidene)-1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide;1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxylic acid;hydrochloride
SMILESCl.NC(N)=NC(=O)c1cn(-c2ccccn2)c2ncccc12.O=C(O)c1cn(-c2ccccn2)c2ncccc12
InChIInChI=1S/C14H12N6O.C13H9N3O2.ClH/c15-14(16)19-13(21)10-8-20(11-5-1-2-6-17-11)12-9(10)4-3-7-18-12;17-13(18)10-8-16(11-5-1-2-6-14-11)12-9(10)4-3-7-15-12;/h1-8H,(H4,15,16,19,21);1-8H,(H,17,18);1H
InChIKeyZJKBGLKCNNVECZ-UHFFFAOYSA-N
MW555.99 g/mol
LogP3.37
Rot. Bonds4

About N-(diaminomethylidene)-1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide;1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxylic acid;hydrochloride

N-(diaminomethylidene)-1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide;1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxylic acid;hydrochloride (PubChem CID 86596025) has the molecular formula C27H22ClN9O3 and a molecular weight of 555.99 g/mol. Its IUPAC name is N-(diaminomethylidene)-1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide;1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound NameN-(diaminomethylidene)-1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide;1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxylic acid;hydrochloride
PubChem CID86596025
Molecular FormulaC27H22ClN9O3
Molecular Weight555.99 g/mol
Exact Mass555.15
IUPAC NameN-(diaminomethylidene)-1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide;1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxylic acid;hydrochloride
SMILESCl.NC(N)=NC(=O)c1cn(-c2ccccn2)c2ncccc12.O=C(O)c1cn(-c2ccccn2)c2ncccc12
InChIInChI=1S/C14H12N6O.C13H9N3O2.ClH/c15-14(16)19-13(21)10-8-20(11-5-1-2-6-17-11)12-9(10)4-3-7-18-12;17-13(18)10-8-16(11-5-1-2-6-14-11)12-9(10)4-3-7-15-12;/h1-8H,(H4,15,16,19,21);1-8H,(H,17,18);1H
InChIKeyZJKBGLKCNNVECZ-UHFFFAOYSA-N
XLogP3.37
TPSA180.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.99
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-{[7-(pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}benzoic acid
CID 23646643
6-[5-(4,4-Difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylic acid
CID 156811210
3-[5-(4,4-Difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid
CID 156811457
7-((6-(4-hydroxy-1-methylpiperidin-4-yl)pyridin-2-yl)amino)-4-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-one
CID 156163162
1-Methyl-7-azaindole-3-carboxylic acid
CID 10329835
3-[[1-[2-(4,4-Difluoropiperidin-1-yl)ethyl]-5-methylpyrrolo[2,3-b]pyridin-3-yl]amino]pyridine-4-carboxylic acid
CID 171358579
1-[Butyl(methyl)carbamoyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 59746641
1-N-pentyl-7-azaindole-3-carboxylic acid
CID 137346100
1h-Pyrrolo[2,3-b]pyridine-3-carboxylic acid,1-[(4-fluorophenyl)methyl]-
CID 17959477
5-Fluoro-1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 89927789
1-(2,2-Difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 90031197
7-[[6-(6,6-Difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpyridin-3-yl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 146392231

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide;1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxylic acid;hydrochloride?
The IUPAC name of N-(diaminomethylidene)-1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide;1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxylic acid;hydrochloride (CID 86596025) is N-(diaminomethylidene)-1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide;1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for N-(diaminomethylidene)-1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide;1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxylic acid;hydrochloride?
The canonical SMILES for N-(diaminomethylidene)-1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide;1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxylic acid;hydrochloride is Cl.NC(N)=NC(=O)c1cn(-c2ccccn2)c2ncccc12.O=C(O)c1cn(-c2ccccn2)c2ncccc12.
What is the InChIKey of N-(diaminomethylidene)-1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide;1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxylic acid;hydrochloride?
The InChIKey is ZJKBGLKCNNVECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O.C13H9N3O2.ClH/c15-14(16)19-13(21)10-8-20(11-5-1-2-6-17-11)12-9(10)4-3-7-18-12;17-13(18)10-8-16(11-5-1-2-6-14-11)12-9(10)4-3-7-15-12;/h1-8H,(H4,15,16,19,21);1-8H,(H,17,18);1H.
What are the key properties of N-(diaminomethylidene)-1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide;1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxylic acid;hydrochloride?
N-(diaminomethylidene)-1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide;1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxylic acid;hydrochloride has a molecular weight of 555.99 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide;1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 86596025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).