1-amino-N-[(1S)-1-cyano-2-[4-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]cyclohexane-1-carboxamide

C22H25FN4O2 — CID 54770571

IUPAC1-amino-N-[(1S)-1-cyano-2-[4-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]cyclohexane-1-carboxamide
SMILESCn1cc(-c2ccc(C[C@@H](C#N)NC(=O)C3(N)CCCCC3)cc2)cc(F)c1=O
InChIInChI=1S/C22H25FN4O2/c1-27-14-17(12-19(23)20(27)28)16-7-5-15(6-8-16)11-18(13-24)26-21(29)22(25)9-3-2-4-10-22/h5-8,12,14,18H,2-4,9-11,25H2,1H3,(H,26,29)/t18-/m0/s1
InChIKeyAGFNQKGKOPVHBD-SFHVURJKSA-N
MW396.47 g/mol
LogP2.40
Rot. Bonds5

About 1-amino-N-[(1S)-1-cyano-2-[4-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]cyclohexane-1-carboxamide

1-amino-N-[(1S)-1-cyano-2-[4-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]cyclohexane-1-carboxamide (PubChem CID 54770571) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-amino-N-[(1S)-1-cyano-2-[4-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-amino-N-[(1S)-1-cyano-2-[4-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]cyclohexane-1-carboxamide
PubChem CID54770571
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name1-amino-N-[(1S)-1-cyano-2-[4-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]cyclohexane-1-carboxamide
SMILESCn1cc(-c2ccc(C[C@@H](C#N)NC(=O)C3(N)CCCCC3)cc2)cc(F)c1=O
InChIInChI=1S/C22H25FN4O2/c1-27-14-17(12-19(23)20(27)28)16-7-5-15(6-8-16)11-18(13-24)26-21(29)22(25)9-3-2-4-10-22/h5-8,12,14,18H,2-4,9-11,25H2,1H3,(H,26,29)/t18-/m0/s1
InChIKeyAGFNQKGKOPVHBD-SFHVURJKSA-N
XLogP2.40
TPSA100.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[(1S)-1-cyano-2-[4-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-amino-N-[(1S)-1-cyano-2-[4-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]cyclohexane-1-carboxamide (CID 54770571) is 1-amino-N-[(1S)-1-cyano-2-[4-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-amino-N-[(1S)-1-cyano-2-[4-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-amino-N-[(1S)-1-cyano-2-[4-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]cyclohexane-1-carboxamide is Cn1cc(-c2ccc(C[C@@H](C#N)NC(=O)C3(N)CCCCC3)cc2)cc(F)c1=O.
What is the InChIKey of 1-amino-N-[(1S)-1-cyano-2-[4-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]cyclohexane-1-carboxamide?
The InChIKey is AGFNQKGKOPVHBD-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-27-14-17(12-19(23)20(27)28)16-7-5-15(6-8-16)11-18(13-24)26-21(29)22(25)9-3-2-4-10-22/h5-8,12,14,18H,2-4,9-11,25H2,1H3,(H,26,29)/t18-/m0/s1.
What are the key properties of 1-amino-N-[(1S)-1-cyano-2-[4-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]cyclohexane-1-carboxamide?
1-amino-N-[(1S)-1-cyano-2-[4-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]cyclohexane-1-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[(1S)-1-cyano-2-[4-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 54770571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).