(3E)-1-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one

C23H23F2N5O2 — CID 24964886

IUPAC(3E)-1-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one
SMILESCOc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)nc3F)C2=O)ccc1-n1cnc(C)n1
InChIInChI=1S/C23H23F2N5O2/c1-14(18-7-9-21(24)27-22(18)25)29-10-4-5-17(23(29)31)11-16-6-8-19(20(12-16)32-3)30-13-26-15(2)28-30/h6-9,11-14H,4-5,10H2,1-3H3/b17-11+/t14-/m0/s1
InChIKeyFLLDDUHVWGCTMX-MPMPPSQCSA-N
MW439.47 g/mol
LogP4.02
Rot. Bonds5

About (3E)-1-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one

(3E)-1-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one (PubChem CID 24964886) has the molecular formula C23H23F2N5O2 and a molecular weight of 439.47 g/mol. Its IUPAC name is (3E)-1-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one.

Molecular Properties

Compound Name(3E)-1-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one
PubChem CID24964886
Molecular FormulaC23H23F2N5O2
Molecular Weight439.47 g/mol
Exact Mass439.18
IUPAC Name(3E)-1-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one
SMILESCOc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)nc3F)C2=O)ccc1-n1cnc(C)n1
InChIInChI=1S/C23H23F2N5O2/c1-14(18-7-9-21(24)27-22(18)25)29-10-4-5-17(23(29)31)11-16-6-8-19(20(12-16)32-3)30-13-26-15(2)28-30/h6-9,11-14H,4-5,10H2,1-3H3/b17-11+/t14-/m0/s1
InChIKeyFLLDDUHVWGCTMX-MPMPPSQCSA-N
XLogP4.02
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one?
The IUPAC name of (3E)-1-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one (CID 24964886) is (3E)-1-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one.
What is the SMILES notation for (3E)-1-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one?
The canonical SMILES for (3E)-1-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one is COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)nc3F)C2=O)ccc1-n1cnc(C)n1.
What is the InChIKey of (3E)-1-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one?
The InChIKey is FLLDDUHVWGCTMX-MPMPPSQCSA-N. The full InChI is InChI=1S/C23H23F2N5O2/c1-14(18-7-9-21(24)27-22(18)25)29-10-4-5-17(23(29)31)11-16-6-8-19(20(12-16)32-3)30-13-26-15(2)28-30/h6-9,11-14H,4-5,10H2,1-3H3/b17-11+/t14-/m0/s1.
What are the key properties of (3E)-1-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one?
(3E)-1-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one has a molecular weight of 439.47 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one is sourced from PubChem (CID 24964886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).