5-fluoro-6-(2-fluoro-4-hydroxy-6-methylphenyl)-N-[4-(4-hydroxy-3-methanimidoyl-5-methylcyclohexyl)-3-pyridinyl]pyridine-2-carboxamide

C26H26F2N4O3 — CID 136640825

IUPAC5-fluoro-6-(2-fluoro-4-hydroxy-6-methylphenyl)-N-[4-(4-hydroxy-3-methanimidoyl-5-methylcyclohexyl)-3-pyridinyl]pyridine-2-carboxamide
SMILES[H]/N=C/C1CC(c2ccncc2NC(=O)c2ccc(F)c(-c3c(C)cc(O)cc3F)n2)CC(C)C1O
InChIInChI=1S/C26H26F2N4O3/c1-13-8-17(33)10-20(28)23(13)24-19(27)3-4-21(31-24)26(35)32-22-12-30-6-5-18(22)15-7-14(2)25(34)16(9-15)11-29/h3-6,8,10-12,14-16,25,29,33-34H,7,9H2,1-2H3,(H,32,35)/b29-11+
InChIKeyHULBOHRAKBGLQD-VPUKRXIYSA-N
MW480.52 g/mol
LogP4.83
Rot. Bonds5

About 5-fluoro-6-(2-fluoro-4-hydroxy-6-methylphenyl)-N-[4-(4-hydroxy-3-methanimidoyl-5-methylcyclohexyl)-3-pyridinyl]pyridine-2-carboxamide

5-fluoro-6-(2-fluoro-4-hydroxy-6-methylphenyl)-N-[4-(4-hydroxy-3-methanimidoyl-5-methylcyclohexyl)-3-pyridinyl]pyridine-2-carboxamide (PubChem CID 136640825) has the molecular formula C26H26F2N4O3 and a molecular weight of 480.52 g/mol. Its IUPAC name is 5-fluoro-6-(2-fluoro-4-hydroxy-6-methylphenyl)-N-[4-(4-hydroxy-3-methanimidoyl-5-methylcyclohexyl)-3-pyridinyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-6-(2-fluoro-4-hydroxy-6-methylphenyl)-N-[4-(4-hydroxy-3-methanimidoyl-5-methylcyclohexyl)-3-pyridinyl]pyridine-2-carboxamide
PubChem CID136640825
Molecular FormulaC26H26F2N4O3
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name5-fluoro-6-(2-fluoro-4-hydroxy-6-methylphenyl)-N-[4-(4-hydroxy-3-methanimidoyl-5-methylcyclohexyl)-3-pyridinyl]pyridine-2-carboxamide
SMILES[H]/N=C/C1CC(c2ccncc2NC(=O)c2ccc(F)c(-c3c(C)cc(O)cc3F)n2)CC(C)C1O
InChIInChI=1S/C26H26F2N4O3/c1-13-8-17(33)10-20(28)23(13)24-19(27)3-4-21(31-24)26(35)32-22-12-30-6-5-18(22)15-7-14(2)25(34)16(9-15)11-29/h3-6,8,10-12,14-16,25,29,33-34H,7,9H2,1-2H3,(H,32,35)/b29-11+
InChIKeyHULBOHRAKBGLQD-VPUKRXIYSA-N
XLogP4.83
TPSA119.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-(2-fluoro-4-hydroxy-6-methylphenyl)-N-[4-(4-hydroxy-3-methanimidoyl-5-methylcyclohexyl)-3-pyridinyl]pyridine-2-carboxamide?
The IUPAC name of 5-fluoro-6-(2-fluoro-4-hydroxy-6-methylphenyl)-N-[4-(4-hydroxy-3-methanimidoyl-5-methylcyclohexyl)-3-pyridinyl]pyridine-2-carboxamide (CID 136640825) is 5-fluoro-6-(2-fluoro-4-hydroxy-6-methylphenyl)-N-[4-(4-hydroxy-3-methanimidoyl-5-methylcyclohexyl)-3-pyridinyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-fluoro-6-(2-fluoro-4-hydroxy-6-methylphenyl)-N-[4-(4-hydroxy-3-methanimidoyl-5-methylcyclohexyl)-3-pyridinyl]pyridine-2-carboxamide?
The canonical SMILES for 5-fluoro-6-(2-fluoro-4-hydroxy-6-methylphenyl)-N-[4-(4-hydroxy-3-methanimidoyl-5-methylcyclohexyl)-3-pyridinyl]pyridine-2-carboxamide is [H]/N=C/C1CC(c2ccncc2NC(=O)c2ccc(F)c(-c3c(C)cc(O)cc3F)n2)CC(C)C1O.
What is the InChIKey of 5-fluoro-6-(2-fluoro-4-hydroxy-6-methylphenyl)-N-[4-(4-hydroxy-3-methanimidoyl-5-methylcyclohexyl)-3-pyridinyl]pyridine-2-carboxamide?
The InChIKey is HULBOHRAKBGLQD-VPUKRXIYSA-N. The full InChI is InChI=1S/C26H26F2N4O3/c1-13-8-17(33)10-20(28)23(13)24-19(27)3-4-21(31-24)26(35)32-22-12-30-6-5-18(22)15-7-14(2)25(34)16(9-15)11-29/h3-6,8,10-12,14-16,25,29,33-34H,7,9H2,1-2H3,(H,32,35)/b29-11+.
What are the key properties of 5-fluoro-6-(2-fluoro-4-hydroxy-6-methylphenyl)-N-[4-(4-hydroxy-3-methanimidoyl-5-methylcyclohexyl)-3-pyridinyl]pyridine-2-carboxamide?
5-fluoro-6-(2-fluoro-4-hydroxy-6-methylphenyl)-N-[4-(4-hydroxy-3-methanimidoyl-5-methylcyclohexyl)-3-pyridinyl]pyridine-2-carboxamide has a molecular weight of 480.52 g/mol, XLogP of 4.83, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-(2-fluoro-4-hydroxy-6-methylphenyl)-N-[4-(4-hydroxy-3-methanimidoyl-5-methylcyclohexyl)-3-pyridinyl]pyridine-2-carboxamide is sourced from PubChem (CID 136640825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).