N-[5-[5-amino-6-[7-(3-fluorophenyl)-3,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraene-10-carboximidoyl]-2-pyridinyl]-3-pyridinyl]propanamide

C28H23FN8O — CID 154654872

IUPACN-[5-[5-amino-6-[7-(3-fluorophenyl)-3,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraene-10-carboximidoyl]-2-pyridinyl]-3-pyridinyl]propanamide
SMILES[H]/N=C(/c1nc2c([nH]1)C1NC1=CC=C2c1cccc(F)c1)c1nc(-c2cncc(NC(=O)CC)c2)ccc1N
InChIInChI=1S/C28H23FN8O/c1-2-22(38)33-17-11-15(12-32-13-17)20-9-7-19(30)25(34-20)23(31)28-36-24-18(14-4-3-5-16(29)10-14)6-8-21-26(35-21)27(24)37-28/h3-13,26,31,35H,2,30H2,1H3,(H,33,38)(H,36,37)/b31-23+
InChIKeyARFGHQMPANPZHR-UQRQXUALSA-N
MW506.55 g/mol
LogP4.33
Rot. Bonds6

About N-[5-[5-amino-6-[7-(3-fluorophenyl)-3,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraene-10-carboximidoyl]-2-pyridinyl]-3-pyridinyl]propanamide

N-[5-[5-amino-6-[7-(3-fluorophenyl)-3,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraene-10-carboximidoyl]-2-pyridinyl]-3-pyridinyl]propanamide (PubChem CID 154654872) has the molecular formula C28H23FN8O and a molecular weight of 506.55 g/mol. Its IUPAC name is N-[5-[5-amino-6-[7-(3-fluorophenyl)-3,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraene-10-carboximidoyl]-2-pyridinyl]-3-pyridinyl]propanamide.

Molecular Properties

Compound NameN-[5-[5-amino-6-[7-(3-fluorophenyl)-3,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraene-10-carboximidoyl]-2-pyridinyl]-3-pyridinyl]propanamide
PubChem CID154654872
Molecular FormulaC28H23FN8O
Molecular Weight506.55 g/mol
Exact Mass506.20
IUPAC NameN-[5-[5-amino-6-[7-(3-fluorophenyl)-3,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraene-10-carboximidoyl]-2-pyridinyl]-3-pyridinyl]propanamide
SMILES[H]/N=C(/c1nc2c([nH]1)C1NC1=CC=C2c1cccc(F)c1)c1nc(-c2cncc(NC(=O)CC)c2)ccc1N
InChIInChI=1S/C28H23FN8O/c1-2-22(38)33-17-11-15(12-32-13-17)20-9-7-19(30)25(34-20)23(31)28-36-24-18(14-4-3-5-16(29)10-14)6-8-21-26(35-21)27(24)37-28/h3-13,26,31,35H,2,30H2,1H3,(H,33,38)(H,36,37)/b31-23+
InChIKeyARFGHQMPANPZHR-UQRQXUALSA-N
XLogP4.33
TPSA155.37 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 54.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-[5-[5-amino-6-[7-(3-fluorophenyl)-3,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraene-10-carboximidoyl]-2-pyridinyl]-3-pyridinyl]propanamide with MolForge

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Related Compounds

5-fluoro-4-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]-6-[5-(3-methylbut-1-en-2-ylamino)-3-pyridinyl]pyridin-3-amine
CID 145037607
N-[5-[6-amino-5-(1H-pyrrolo[3,2-c]pyridine-2-carboximidoyl)-3-pyridinyl]-3-pyridinyl]propanamide
CID 145248604
N-[5-[4-fluoro-3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
CID 137056306
N-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
CID 137112256
N-[5-[4-amino-3-(4-pyridin-4-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-3-pyridinyl]cyclopropanecarboxamide
CID 137143194
2-(dimethylamino)-N-[5-[3-[4-(3-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide
CID 137088287
N-[5-[3-[4-(3-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]propanamide
CID 148715668
N-[5-[3-[4-(3-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
CID 137039213
N-[5-[3-(5-amino-8-pyridin-3-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide
CID 145036206
N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]propanamide
CID 139424434
N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]propanamide
CID 137039842
N-[5-[3-[7-(3-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]propanamide
CID 137308610

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-amino-6-[7-(3-fluorophenyl)-3,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraene-10-carboximidoyl]-2-pyridinyl]-3-pyridinyl]propanamide?
The IUPAC name of N-[5-[5-amino-6-[7-(3-fluorophenyl)-3,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraene-10-carboximidoyl]-2-pyridinyl]-3-pyridinyl]propanamide (CID 154654872) is N-[5-[5-amino-6-[7-(3-fluorophenyl)-3,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraene-10-carboximidoyl]-2-pyridinyl]-3-pyridinyl]propanamide.
What is the SMILES notation for N-[5-[5-amino-6-[7-(3-fluorophenyl)-3,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraene-10-carboximidoyl]-2-pyridinyl]-3-pyridinyl]propanamide?
The canonical SMILES for N-[5-[5-amino-6-[7-(3-fluorophenyl)-3,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraene-10-carboximidoyl]-2-pyridinyl]-3-pyridinyl]propanamide is [H]/N=C(/c1nc2c([nH]1)C1NC1=CC=C2c1cccc(F)c1)c1nc(-c2cncc(NC(=O)CC)c2)ccc1N.
What is the InChIKey of N-[5-[5-amino-6-[7-(3-fluorophenyl)-3,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraene-10-carboximidoyl]-2-pyridinyl]-3-pyridinyl]propanamide?
The InChIKey is ARFGHQMPANPZHR-UQRQXUALSA-N. The full InChI is InChI=1S/C28H23FN8O/c1-2-22(38)33-17-11-15(12-32-13-17)20-9-7-19(30)25(34-20)23(31)28-36-24-18(14-4-3-5-16(29)10-14)6-8-21-26(35-21)27(24)37-28/h3-13,26,31,35H,2,30H2,1H3,(H,33,38)(H,36,37)/b31-23+.
What are the key properties of N-[5-[5-amino-6-[7-(3-fluorophenyl)-3,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraene-10-carboximidoyl]-2-pyridinyl]-3-pyridinyl]propanamide?
N-[5-[5-amino-6-[7-(3-fluorophenyl)-3,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraene-10-carboximidoyl]-2-pyridinyl]-3-pyridinyl]propanamide has a molecular weight of 506.55 g/mol, XLogP of 4.33, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-amino-6-[7-(3-fluorophenyl)-3,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraene-10-carboximidoyl]-2-pyridinyl]-3-pyridinyl]propanamide is sourced from PubChem (CID 154654872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).