acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;3-fluoropyridin-4-amine;1-(3-fluoro-4-pyridinyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(3-fluoro-4-pyridinyl)-3-nitropyridin-4-amine;4-N-(3-fluoro-4-pyridinyl)pyridine-3,4-diamine;methanol

C45H41ClF4IN17O6 — CID 158440767

About acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;3-fluoropyridin-4-amine;1-(3-fluoro-4-pyridinyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(3-fluoro-4-pyridinyl)-3-nitropyridin-4-amine;4-N-(3-fluoro-4-pyridinyl)pyridine-3,4-diamine;methanol

acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;3-fluoropyridin-4-amine;1-(3-fluoro-4-pyridinyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(3-fluoro-4-pyridinyl)-3-nitropyridin-4-amine;4-N-(3-fluoro-4-pyridinyl)pyridine-3,4-diamine;methanol (PubChem CID 158440767) has the molecular formula C45H41ClF4IN17O6 and a molecular weight of 1155.29 g/mol. Its IUPAC name is acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;3-fluoropyridin-4-amine;1-(3-fluoro-4-pyridinyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(3-fluoro-4-pyridinyl)-3-nitropyridin-4-amine;4-N-(3-fluoro-4-pyridinyl)pyridine-3,4-diamine;methanol.

Molecular Properties

• Compound Name: acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;3-fluoropyridin-4-amine;1-(3-fluoro-4-pyridinyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(3-fluoro-4-pyridinyl)-3-nitropyridin-4-amine;4-N-(3-fluoro-4-pyridinyl)pyridine-3,4-diamine;methanol
• PubChem CID: 158440767
• Molecular Formula: C45H41ClF4IN17O6
• Molecular Weight: 1155.29 g/mol
• Exact Mass: 1154.22
• IUPAC Name: acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;3-fluoropyridin-4-amine;1-(3-fluoro-4-pyridinyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(3-fluoro-4-pyridinyl)-3-nitropyridin-4-amine;4-N-(3-fluoro-4-pyridinyl)pyridine-3,4-diamine;methanol
• SMILES: CC#N.CO.Nc1ccncc1F.Nc1cnccc1Nc1ccncc1F.O=[N+]([O-])c1cnccc1Cl.O=[N+]([O-])c1cnccc1Nc1ccncc1F.O=c1[nH]c2cnccc2n1-c1ccncc1F.[2H]CI
• InChI: InChI=1S/C11H7FN4O.C10H7FN4O2.C10H9FN4.C5H3ClN2O2.C5H5FN2.C2H3N.CH3I.CH4O/c12-7-5-13-3-1-9(7)16-10-2-4-14-6-8(10)15-11(16)17;11-7-5-12-3-1-8(7)14-9-2-4-13-6-10(9)15(16)17;11-7-5-13-3-1-9(7)15-10-2-4-14-6-8(10)12;6-4-1-2-7-3-5(4)8(9)10;6-4-3-8-2-1-5(4)7;1-2-3;2*1-2/h1-6H,(H,15,17);1-6H,(H,12,13,14);1-6H,12H2,(H,13,14,15);1-3H;1-3H,(H2,7,8);1H3;1H3;2H,1H3/i;;;;;;1D
• InChIKey: HCUBMHSOJYTPCA-IDEIXCOCSA-N
• XLogP: 9.09
• TPSA: 347.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 7
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1155.29
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;3-fluoropyridin-4-amine;1-(3-fluoro-4-pyridinyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(3-fluoro-4-pyridinyl)-3-nitropyridin-4-amine;4-N-(3-fluoro-4-pyridinyl)pyridine-3,4-diamine;methanol?

The IUPAC name of acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;3-fluoropyridin-4-amine;1-(3-fluoro-4-pyridinyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(3-fluoro-4-pyridinyl)-3-nitropyridin-4-amine;4-N-(3-fluoro-4-pyridinyl)pyridine-3,4-diamine;methanol (CID 158440767) is acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;3-fluoropyridin-4-amine;1-(3-fluoro-4-pyridinyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(3-fluoro-4-pyridinyl)-3-nitropyridin-4-amine;4-N-(3-fluoro-4-pyridinyl)pyridine-3,4-diamine;methanol.

What is the SMILES notation for acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;3-fluoropyridin-4-amine;1-(3-fluoro-4-pyridinyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(3-fluoro-4-pyridinyl)-3-nitropyridin-4-amine;4-N-(3-fluoro-4-pyridinyl)pyridine-3,4-diamine;methanol?

The canonical SMILES for acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;3-fluoropyridin-4-amine;1-(3-fluoro-4-pyridinyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(3-fluoro-4-pyridinyl)-3-nitropyridin-4-amine;4-N-(3-fluoro-4-pyridinyl)pyridine-3,4-diamine;methanol is CC#N.CO.Nc1ccncc1F.Nc1cnccc1Nc1ccncc1F.O=[N+]([O-])c1cnccc1Cl.O=[N+]([O-])c1cnccc1Nc1ccncc1F.O=c1[nH]c2cnccc2n1-c1ccncc1F.[2H]CI.

What is the InChIKey of acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;3-fluoropyridin-4-amine;1-(3-fluoro-4-pyridinyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(3-fluoro-4-pyridinyl)-3-nitropyridin-4-amine;4-N-(3-fluoro-4-pyridinyl)pyridine-3,4-diamine;methanol?

The InChIKey is HCUBMHSOJYTPCA-IDEIXCOCSA-N. The full InChI is InChI=1S/C11H7FN4O.C10H7FN4O2.C10H9FN4.C5H3ClN2O2.C5H5FN2.C2H3N.CH3I.CH4O/c12-7-5-13-3-1-9(7)16-10-2-4-14-6-8(10)15-11(16)17;11-7-5-12-3-1-8(7)14-9-2-4-13-6-10(9)15(16)17;11-7-5-13-3-1-9(7)15-10-2-4-14-6-8(10)12;6-4-1-2-7-3-5(4)8(9)10;6-4-3-8-2-1-5(4)7;1-2-3;2*1-2/h1-6H,(H,15,17);1-6H,(H,12,13,14);1-6H,12H2,(H,13,14,15);1-3H;1-3H,(H2,7,8);1H3;1H3;2H,1H3/i;;;;;;1D;.

What are the key properties of acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;3-fluoropyridin-4-amine;1-(3-fluoro-4-pyridinyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(3-fluoro-4-pyridinyl)-3-nitropyridin-4-amine;4-N-(3-fluoro-4-pyridinyl)pyridine-3,4-diamine;methanol?

acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;3-fluoropyridin-4-amine;1-(3-fluoro-4-pyridinyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(3-fluoro-4-pyridinyl)-3-nitropyridin-4-amine;4-N-(3-fluoro-4-pyridinyl)pyridine-3,4-diamine;methanol has a molecular weight of 1155.29 g/mol, XLogP of 9.09, 7 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;3-fluoropyridin-4-amine;1-(3-fluoro-4-pyridinyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(3-fluoro-4-pyridinyl)-3-nitropyridin-4-amine;4-N-(3-fluoro-4-pyridinyl)pyridine-3,4-diamine;methanol is sourced from PubChem (CID 158440767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).