5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-(prop-2-enoylamino)pyridine-2-carboxamide

C20H25F2N3O3 — CID 167614275

IUPAC5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-(prop-2-enoylamino)pyridine-2-carboxamide
SMILESC=CC(=O)Nc1cc(/C=C/C2CCC(C(C)(F)F)CC2)c(OC)nc1C(N)=O
InChIInChI=1S/C20H25F2N3O3/c1-4-16(26)24-15-11-13(19(28-3)25-17(15)18(23)27)8-5-12-6-9-14(10-7-12)20(2,21)22/h4-5,8,11-12,14H,1,6-7,9-10H2,2-3H3,(H2,23,27)(H,24,26)/b8-5+
InChIKeyZZMRKVKGYLKPHP-VMPITWQZSA-N
MW393.43 g/mol
LogP3.79
Rot. Bonds7

About 5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-(prop-2-enoylamino)pyridine-2-carboxamide

5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-(prop-2-enoylamino)pyridine-2-carboxamide (PubChem CID 167614275) has the molecular formula C20H25F2N3O3 and a molecular weight of 393.43 g/mol. Its IUPAC name is 5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-(prop-2-enoylamino)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-(prop-2-enoylamino)pyridine-2-carboxamide
PubChem CID167614275
Molecular FormulaC20H25F2N3O3
Molecular Weight393.43 g/mol
Exact Mass393.19
IUPAC Name5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-(prop-2-enoylamino)pyridine-2-carboxamide
SMILESC=CC(=O)Nc1cc(/C=C/C2CCC(C(C)(F)F)CC2)c(OC)nc1C(N)=O
InChIInChI=1S/C20H25F2N3O3/c1-4-16(26)24-15-11-13(19(28-3)25-17(15)18(23)27)8-5-12-6-9-14(10-7-12)20(2,21)22/h4-5,8,11-12,14H,1,6-7,9-10H2,2-3H3,(H2,23,27)(H,24,26)/b8-5+
InChIKeyZZMRKVKGYLKPHP-VMPITWQZSA-N
XLogP3.79
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-(prop-2-enoylamino)pyridine-2-carboxamide?
The IUPAC name of 5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-(prop-2-enoylamino)pyridine-2-carboxamide (CID 167614275) is 5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-(prop-2-enoylamino)pyridine-2-carboxamide.
What is the SMILES notation for 5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-(prop-2-enoylamino)pyridine-2-carboxamide?
The canonical SMILES for 5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-(prop-2-enoylamino)pyridine-2-carboxamide is C=CC(=O)Nc1cc(/C=C/C2CCC(C(C)(F)F)CC2)c(OC)nc1C(N)=O.
What is the InChIKey of 5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-(prop-2-enoylamino)pyridine-2-carboxamide?
The InChIKey is ZZMRKVKGYLKPHP-VMPITWQZSA-N. The full InChI is InChI=1S/C20H25F2N3O3/c1-4-16(26)24-15-11-13(19(28-3)25-17(15)18(23)27)8-5-12-6-9-14(10-7-12)20(2,21)22/h4-5,8,11-12,14H,1,6-7,9-10H2,2-3H3,(H2,23,27)(H,24,26)/b8-5+.
What are the key properties of 5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-(prop-2-enoylamino)pyridine-2-carboxamide?
5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-(prop-2-enoylamino)pyridine-2-carboxamide has a molecular weight of 393.43 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-(prop-2-enoylamino)pyridine-2-carboxamide is sourced from PubChem (CID 167614275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).