N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]pyridine-2-carboxamide

C16H14FN3O2 — CID 135836750

IUPACN-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]pyridine-2-carboxamide
SMILESC[C@@H]1C/C(=N\NC(=O)c2ccccn2)c2c(O)ccc(F)c21
InChIInChI=1S/C16H14FN3O2/c1-9-8-12(15-13(21)6-5-10(17)14(9)15)19-20-16(22)11-4-2-3-7-18-11/h2-7,9,21H,8H2,1H3,(H,20,22)/b19-12+/t9-/m1/s1
InChIKeyMAEQERHTHDZYIZ-GYXABCNZSA-N
MW299.31 g/mol
LogP2.57
Rot. Bonds2

About N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]pyridine-2-carboxamide

N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]pyridine-2-carboxamide (PubChem CID 135836750) has the molecular formula C16H14FN3O2 and a molecular weight of 299.31 g/mol. Its IUPAC name is N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]pyridine-2-carboxamide
PubChem CID135836750
Molecular FormulaC16H14FN3O2
Molecular Weight299.31 g/mol
Exact Mass299.11
IUPAC NameN-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]pyridine-2-carboxamide
SMILESC[C@@H]1C/C(=N\NC(=O)c2ccccn2)c2c(O)ccc(F)c21
InChIInChI=1S/C16H14FN3O2/c1-9-8-12(15-13(21)6-5-10(17)14(9)15)19-20-16(22)11-4-2-3-7-18-11/h2-7,9,21H,8H2,1H3,(H,20,22)/b19-12+/t9-/m1/s1
InChIKeyMAEQERHTHDZYIZ-GYXABCNZSA-N
XLogP2.57
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]pyridine-2-carboxamide?
The IUPAC name of N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]pyridine-2-carboxamide (CID 135836750) is N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]pyridine-2-carboxamide.
What is the SMILES notation for N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]pyridine-2-carboxamide?
The canonical SMILES for N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]pyridine-2-carboxamide is C[C@@H]1C/C(=N\NC(=O)c2ccccn2)c2c(O)ccc(F)c21.
What is the InChIKey of N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]pyridine-2-carboxamide?
The InChIKey is MAEQERHTHDZYIZ-GYXABCNZSA-N. The full InChI is InChI=1S/C16H14FN3O2/c1-9-8-12(15-13(21)6-5-10(17)14(9)15)19-20-16(22)11-4-2-3-7-18-11/h2-7,9,21H,8H2,1H3,(H,20,22)/b19-12+/t9-/m1/s1.
What are the key properties of N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]pyridine-2-carboxamide?
N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]pyridine-2-carboxamide has a molecular weight of 299.31 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]pyridine-2-carboxamide is sourced from PubChem (CID 135836750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).