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

C22H24F2N4O2 — CID 54770569

IUPAC1-amino-N-[(1S)-1-cyano-2-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]ethyl]cyclohexane-1-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc(=O)n(C(F)F)c2)cc1)NC(=O)C1(N)CCCCC1
InChIInChI=1S/C22H24F2N4O2/c23-21(24)28-14-17(8-9-19(28)29)16-6-4-15(5-7-16)12-18(13-25)27-20(30)22(26)10-2-1-3-11-22/h4-9,14,18,21H,1-3,10-12,26H2,(H,27,30)/t18-/m0/s1
InChIKeyRTKPXGGHCWSBCB-SFHVURJKSA-N
MW414.46 g/mol
LogP3.12
Rot. Bonds6

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

1-amino-N-[(1S)-1-cyano-2-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]ethyl]cyclohexane-1-carboxamide (PubChem CID 54770569) has the molecular formula C22H24F2N4O2 and a molecular weight of 414.46 g/mol. Its IUPAC name is 1-amino-N-[(1S)-1-cyano-2-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-amino-N-[(1S)-1-cyano-2-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]ethyl]cyclohexane-1-carboxamide
PubChem CID54770569
Molecular FormulaC22H24F2N4O2
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name1-amino-N-[(1S)-1-cyano-2-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]ethyl]cyclohexane-1-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc(=O)n(C(F)F)c2)cc1)NC(=O)C1(N)CCCCC1
InChIInChI=1S/C22H24F2N4O2/c23-21(24)28-14-17(8-9-19(28)29)16-6-4-15(5-7-16)12-18(13-25)27-20(30)22(26)10-2-1-3-11-22/h4-9,14,18,21H,1-3,10-12,26H2,(H,27,30)/t18-/m0/s1
InChIKeyRTKPXGGHCWSBCB-SFHVURJKSA-N
XLogP3.12
TPSA100.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.12
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-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-amino-N-[(1S)-1-cyano-2-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]ethyl]cyclohexane-1-carboxamide (CID 54770569) is 1-amino-N-[(1S)-1-cyano-2-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-amino-N-[(1S)-1-cyano-2-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-amino-N-[(1S)-1-cyano-2-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]ethyl]cyclohexane-1-carboxamide is N#C[C@H](Cc1ccc(-c2ccc(=O)n(C(F)F)c2)cc1)NC(=O)C1(N)CCCCC1.
What is the InChIKey of 1-amino-N-[(1S)-1-cyano-2-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]ethyl]cyclohexane-1-carboxamide?
The InChIKey is RTKPXGGHCWSBCB-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24F2N4O2/c23-21(24)28-14-17(8-9-19(28)29)16-6-4-15(5-7-16)12-18(13-25)27-20(30)22(26)10-2-1-3-11-22/h4-9,14,18,21H,1-3,10-12,26H2,(H,27,30)/t18-/m0/s1.
What are the key properties of 1-amino-N-[(1S)-1-cyano-2-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]ethyl]cyclohexane-1-carboxamide?
1-amino-N-[(1S)-1-cyano-2-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]ethyl]cyclohexane-1-carboxamide has a molecular weight of 414.46 g/mol, XLogP of 3.12, 6 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-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 54770569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).