methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-(methylamino)-3-oxoprop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate

C19H26F2N4O3 — CID 162729857

IUPACmethyl 2-[(3S)-1-[6-[(Z)-1-amino-2-(methylamino)-3-oxoprop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
SMILESCCc1nc(/C(N)=C(\C=O)NC)ccc1N1C[C@@H](CC(=O)OC)CC(F)(F)C1
InChIInChI=1S/C19H26F2N4O3/c1-4-13-16(6-5-14(24-13)18(22)15(10-26)23-2)25-9-12(7-17(27)28-3)8-19(20,21)11-25/h5-6,10,12,23H,4,7-9,11,22H2,1-3H3/b18-15-/t12-/m0/s1
InChIKeyCIAWEJAGSTZEDD-ZNZSVTJWSA-N
MW396.44 g/mol
LogP1.71
Rot. Bonds7

About methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-(methylamino)-3-oxoprop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate

methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-(methylamino)-3-oxoprop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate (PubChem CID 162729857) has the molecular formula C19H26F2N4O3 and a molecular weight of 396.44 g/mol. Its IUPAC name is methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-(methylamino)-3-oxoprop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1-[6-[(Z)-1-amino-2-(methylamino)-3-oxoprop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
PubChem CID162729857
Molecular FormulaC19H26F2N4O3
Molecular Weight396.44 g/mol
Exact Mass396.20
IUPAC Namemethyl 2-[(3S)-1-[6-[(Z)-1-amino-2-(methylamino)-3-oxoprop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
SMILESCCc1nc(/C(N)=C(\C=O)NC)ccc1N1C[C@@H](CC(=O)OC)CC(F)(F)C1
InChIInChI=1S/C19H26F2N4O3/c1-4-13-16(6-5-14(24-13)18(22)15(10-26)23-2)25-9-12(7-17(27)28-3)8-19(20,21)11-25/h5-6,10,12,23H,4,7-9,11,22H2,1-3H3/b18-15-/t12-/m0/s1
InChIKeyCIAWEJAGSTZEDD-ZNZSVTJWSA-N
XLogP1.71
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-(methylamino)-3-oxoprop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-(methylamino)-3-oxoprop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate (CID 162729857) is methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-(methylamino)-3-oxoprop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-(methylamino)-3-oxoprop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-(methylamino)-3-oxoprop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate is CCc1nc(/C(N)=C(\C=O)NC)ccc1N1C[C@@H](CC(=O)OC)CC(F)(F)C1.
What is the InChIKey of methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-(methylamino)-3-oxoprop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
The InChIKey is CIAWEJAGSTZEDD-ZNZSVTJWSA-N. The full InChI is InChI=1S/C19H26F2N4O3/c1-4-13-16(6-5-14(24-13)18(22)15(10-26)23-2)25-9-12(7-17(27)28-3)8-19(20,21)11-25/h5-6,10,12,23H,4,7-9,11,22H2,1-3H3/b18-15-/t12-/m0/s1.
What are the key properties of methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-(methylamino)-3-oxoprop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-(methylamino)-3-oxoprop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate has a molecular weight of 396.44 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-(methylamino)-3-oxoprop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate is sourced from PubChem (CID 162729857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).