N-[4-[(1R,4R)-3-ethenyl-4-hydroxy-5-methanimidoylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-4-hydroxy-6-methylphenyl)pyridine-2-carboxamide

C27H26F2N4O3 — CID 143951725

IUPACN-[4-[(1R,4R)-3-ethenyl-4-hydroxy-5-methanimidoylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-4-hydroxy-6-methylphenyl)pyridine-2-carboxamide
SMILES[H]/N=C/C1C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(C)cc(O)cc3F)n2)CC(C=C)[C@H]1O
InChIInChI=1S/C27H26F2N4O3/c1-3-15-9-16(10-17(12-30)26(15)35)19-6-7-31-13-23(19)33-27(36)22-5-4-20(28)25(32-22)24-14(2)8-18(34)11-21(24)29/h3-8,11-13,15-17,26,30,34-35H,1,9-10H2,2H3,(H,33,36)/b30-12+/t15?,16-,17?,26-/m1/s1
InChIKeyFWNIGGDYXDZASA-SLUKZGDVSA-N
MW492.53 g/mol
LogP4.99
Rot. Bonds6

About N-[4-[(1R,4R)-3-ethenyl-4-hydroxy-5-methanimidoylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-4-hydroxy-6-methylphenyl)pyridine-2-carboxamide

N-[4-[(1R,4R)-3-ethenyl-4-hydroxy-5-methanimidoylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-4-hydroxy-6-methylphenyl)pyridine-2-carboxamide (PubChem CID 143951725) has the molecular formula C27H26F2N4O3 and a molecular weight of 492.53 g/mol. Its IUPAC name is N-[4-[(1R,4R)-3-ethenyl-4-hydroxy-5-methanimidoylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-4-hydroxy-6-methylphenyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,4R)-3-ethenyl-4-hydroxy-5-methanimidoylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-4-hydroxy-6-methylphenyl)pyridine-2-carboxamide
PubChem CID143951725
Molecular FormulaC27H26F2N4O3
Molecular Weight492.53 g/mol
Exact Mass492.20
IUPAC NameN-[4-[(1R,4R)-3-ethenyl-4-hydroxy-5-methanimidoylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-4-hydroxy-6-methylphenyl)pyridine-2-carboxamide
SMILES[H]/N=C/C1C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(C)cc(O)cc3F)n2)CC(C=C)[C@H]1O
InChIInChI=1S/C27H26F2N4O3/c1-3-15-9-16(10-17(12-30)26(15)35)19-6-7-31-13-23(19)33-27(36)22-5-4-20(28)25(32-22)24-14(2)8-18(34)11-21(24)29/h3-8,11-13,15-17,26,30,34-35H,1,9-10H2,2H3,(H,33,36)/b30-12+/t15?,16-,17?,26-/m1/s1
InChIKeyFWNIGGDYXDZASA-SLUKZGDVSA-N
XLogP4.99
TPSA119.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[(1R,4R)-3-ethenyl-4-hydroxy-5-methanimidoylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-4-hydroxy-6-methylphenyl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,4R)-3-ethenyl-4-hydroxy-5-methanimidoylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-4-hydroxy-6-methylphenyl)pyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,4R)-3-ethenyl-4-hydroxy-5-methanimidoylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-4-hydroxy-6-methylphenyl)pyridine-2-carboxamide (CID 143951725) is N-[4-[(1R,4R)-3-ethenyl-4-hydroxy-5-methanimidoylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-4-hydroxy-6-methylphenyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,4R)-3-ethenyl-4-hydroxy-5-methanimidoylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-4-hydroxy-6-methylphenyl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,4R)-3-ethenyl-4-hydroxy-5-methanimidoylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-4-hydroxy-6-methylphenyl)pyridine-2-carboxamide is [H]/N=C/C1C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(C)cc(O)cc3F)n2)CC(C=C)[C@H]1O.
What is the InChIKey of N-[4-[(1R,4R)-3-ethenyl-4-hydroxy-5-methanimidoylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-4-hydroxy-6-methylphenyl)pyridine-2-carboxamide?
The InChIKey is FWNIGGDYXDZASA-SLUKZGDVSA-N. The full InChI is InChI=1S/C27H26F2N4O3/c1-3-15-9-16(10-17(12-30)26(15)35)19-6-7-31-13-23(19)33-27(36)22-5-4-20(28)25(32-22)24-14(2)8-18(34)11-21(24)29/h3-8,11-13,15-17,26,30,34-35H,1,9-10H2,2H3,(H,33,36)/b30-12+/t15?,16-,17?,26-/m1/s1.
What are the key properties of N-[4-[(1R,4R)-3-ethenyl-4-hydroxy-5-methanimidoylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-4-hydroxy-6-methylphenyl)pyridine-2-carboxamide?
N-[4-[(1R,4R)-3-ethenyl-4-hydroxy-5-methanimidoylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-4-hydroxy-6-methylphenyl)pyridine-2-carboxamide has a molecular weight of 492.53 g/mol, XLogP of 4.99, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,4R)-3-ethenyl-4-hydroxy-5-methanimidoylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-4-hydroxy-6-methylphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 143951725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).