2-chloro-5-fluoro-N-[4-[(2-hydroxy-4-methoxybenzoyl)amino]cyclohexyl]pyridine-3-carboxamide

C20H21ClFN3O4 — CID 22058413

IUPAC2-chloro-5-fluoro-N-[4-[(2-hydroxy-4-methoxybenzoyl)amino]cyclohexyl]pyridine-3-carboxamide
SMILESCOc1ccc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Cl)CC2)c(O)c1
InChIInChI=1S/C20H21ClFN3O4/c1-29-14-6-7-15(17(26)9-14)19(27)24-12-2-4-13(5-3-12)25-20(28)16-8-11(22)10-23-18(16)21/h6-10,12-13,26H,2-5H2,1H3,(H,24,27)(H,25,28)
InChIKeyOTSXZDUKNOPLCS-UHFFFAOYSA-N
MW421.86 g/mol
LogP3.06
Rot. Bonds5

About 2-chloro-5-fluoro-N-[4-[(2-hydroxy-4-methoxybenzoyl)amino]cyclohexyl]pyridine-3-carboxamide

2-chloro-5-fluoro-N-[4-[(2-hydroxy-4-methoxybenzoyl)amino]cyclohexyl]pyridine-3-carboxamide (PubChem CID 22058413) has the molecular formula C20H21ClFN3O4 and a molecular weight of 421.86 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-[4-[(2-hydroxy-4-methoxybenzoyl)amino]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-5-fluoro-N-[4-[(2-hydroxy-4-methoxybenzoyl)amino]cyclohexyl]pyridine-3-carboxamide
PubChem CID22058413
Molecular FormulaC20H21ClFN3O4
Molecular Weight421.86 g/mol
Exact Mass421.12
IUPAC Name2-chloro-5-fluoro-N-[4-[(2-hydroxy-4-methoxybenzoyl)amino]cyclohexyl]pyridine-3-carboxamide
SMILESCOc1ccc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Cl)CC2)c(O)c1
InChIInChI=1S/C20H21ClFN3O4/c1-29-14-6-7-15(17(26)9-14)19(27)24-12-2-4-13(5-3-12)25-20(28)16-8-11(22)10-23-18(16)21/h6-10,12-13,26H,2-5H2,1H3,(H,24,27)(H,25,28)
InChIKeyOTSXZDUKNOPLCS-UHFFFAOYSA-N
XLogP3.06
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.86
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-N-[4-[(2-hydroxy-4-methoxybenzoyl)amino]cyclohexyl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-5-fluoro-N-[4-[(2-hydroxy-4-methoxybenzoyl)amino]cyclohexyl]pyridine-3-carboxamide (CID 22058413) is 2-chloro-5-fluoro-N-[4-[(2-hydroxy-4-methoxybenzoyl)amino]cyclohexyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-5-fluoro-N-[4-[(2-hydroxy-4-methoxybenzoyl)amino]cyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-5-fluoro-N-[4-[(2-hydroxy-4-methoxybenzoyl)amino]cyclohexyl]pyridine-3-carboxamide is COc1ccc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Cl)CC2)c(O)c1.
What is the InChIKey of 2-chloro-5-fluoro-N-[4-[(2-hydroxy-4-methoxybenzoyl)amino]cyclohexyl]pyridine-3-carboxamide?
The InChIKey is OTSXZDUKNOPLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O4/c1-29-14-6-7-15(17(26)9-14)19(27)24-12-2-4-13(5-3-12)25-20(28)16-8-11(22)10-23-18(16)21/h6-10,12-13,26H,2-5H2,1H3,(H,24,27)(H,25,28).
What are the key properties of 2-chloro-5-fluoro-N-[4-[(2-hydroxy-4-methoxybenzoyl)amino]cyclohexyl]pyridine-3-carboxamide?
2-chloro-5-fluoro-N-[4-[(2-hydroxy-4-methoxybenzoyl)amino]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 421.86 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-N-[4-[(2-hydroxy-4-methoxybenzoyl)amino]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 22058413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).