(E)-3-amino-2-[4-[[(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-methylsulfanylmethyl]amino]-6-oxo-2,3-dihydropyridin-1-yl]prop-2-enethial

C20H26FN5OS2 — CID 171489028

IUPAC(E)-3-amino-2-[4-[[(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-methylsulfanylmethyl]amino]-6-oxo-2,3-dihydropyridin-1-yl]prop-2-enethial
SMILESCSC(NC1=CC(=O)N(/C(C=S)=C/N)CC1)c1ccc(N2CCCCC2)nc1F
InChIInChI=1S/C20H26FN5OS2/c1-29-20(23-14-7-10-26(18(27)11-14)15(12-22)13-28)16-5-6-17(24-19(16)21)25-8-3-2-4-9-25/h5-6,11-13,20,23H,2-4,7-10,22H2,1H3/b15-12+
InChIKeyWGTWYXUZNVJZQH-NTCAYCPXSA-N
MW435.59 g/mol
LogP3.08
Rot. Bonds7

About (E)-3-amino-2-[4-[[(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-methylsulfanylmethyl]amino]-6-oxo-2,3-dihydropyridin-1-yl]prop-2-enethial

(E)-3-amino-2-[4-[[(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-methylsulfanylmethyl]amino]-6-oxo-2,3-dihydropyridin-1-yl]prop-2-enethial (PubChem CID 171489028) has the molecular formula C20H26FN5OS2 and a molecular weight of 435.59 g/mol. Its IUPAC name is (E)-3-amino-2-[4-[[(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-methylsulfanylmethyl]amino]-6-oxo-2,3-dihydropyridin-1-yl]prop-2-enethial.

Molecular Properties

Compound Name(E)-3-amino-2-[4-[[(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-methylsulfanylmethyl]amino]-6-oxo-2,3-dihydropyridin-1-yl]prop-2-enethial
PubChem CID171489028
Molecular FormulaC20H26FN5OS2
Molecular Weight435.59 g/mol
Exact Mass435.16
IUPAC Name(E)-3-amino-2-[4-[[(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-methylsulfanylmethyl]amino]-6-oxo-2,3-dihydropyridin-1-yl]prop-2-enethial
SMILESCSC(NC1=CC(=O)N(/C(C=S)=C/N)CC1)c1ccc(N2CCCCC2)nc1F
InChIInChI=1S/C20H26FN5OS2/c1-29-20(23-14-7-10-26(18(27)11-14)15(12-22)13-28)16-5-6-17(24-19(16)21)25-8-3-2-4-9-25/h5-6,11-13,20,23H,2-4,7-10,22H2,1H3/b15-12+
InChIKeyWGTWYXUZNVJZQH-NTCAYCPXSA-N
XLogP3.08
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-[4-[[(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-methylsulfanylmethyl]amino]-6-oxo-2,3-dihydropyridin-1-yl]prop-2-enethial?
The IUPAC name of (E)-3-amino-2-[4-[[(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-methylsulfanylmethyl]amino]-6-oxo-2,3-dihydropyridin-1-yl]prop-2-enethial (CID 171489028) is (E)-3-amino-2-[4-[[(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-methylsulfanylmethyl]amino]-6-oxo-2,3-dihydropyridin-1-yl]prop-2-enethial.
What is the SMILES notation for (E)-3-amino-2-[4-[[(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-methylsulfanylmethyl]amino]-6-oxo-2,3-dihydropyridin-1-yl]prop-2-enethial?
The canonical SMILES for (E)-3-amino-2-[4-[[(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-methylsulfanylmethyl]amino]-6-oxo-2,3-dihydropyridin-1-yl]prop-2-enethial is CSC(NC1=CC(=O)N(/C(C=S)=C/N)CC1)c1ccc(N2CCCCC2)nc1F.
What is the InChIKey of (E)-3-amino-2-[4-[[(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-methylsulfanylmethyl]amino]-6-oxo-2,3-dihydropyridin-1-yl]prop-2-enethial?
The InChIKey is WGTWYXUZNVJZQH-NTCAYCPXSA-N. The full InChI is InChI=1S/C20H26FN5OS2/c1-29-20(23-14-7-10-26(18(27)11-14)15(12-22)13-28)16-5-6-17(24-19(16)21)25-8-3-2-4-9-25/h5-6,11-13,20,23H,2-4,7-10,22H2,1H3/b15-12+.
What are the key properties of (E)-3-amino-2-[4-[[(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-methylsulfanylmethyl]amino]-6-oxo-2,3-dihydropyridin-1-yl]prop-2-enethial?
(E)-3-amino-2-[4-[[(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-methylsulfanylmethyl]amino]-6-oxo-2,3-dihydropyridin-1-yl]prop-2-enethial has a molecular weight of 435.59 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-[4-[[(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-methylsulfanylmethyl]amino]-6-oxo-2,3-dihydropyridin-1-yl]prop-2-enethial is sourced from PubChem (CID 171489028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).