(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(3S,4S,5R,6S)-3,4,5,6-tetrahydroxy-6-methoxyhexyl]prop-2-enamide

C16H20BrN3O6 — CID 88866429

IUPAC(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(3S,4S,5R,6S)-3,4,5,6-tetrahydroxy-6-methoxyhexyl]prop-2-enamide
SMILESCO[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CCNC(=O)/C(C#N)=C/c1cccc(Br)n1
InChIInChI=1S/C16H20BrN3O6/c1-26-16(25)14(23)13(22)11(21)5-6-19-15(24)9(8-18)7-10-3-2-4-12(17)20-10/h2-4,7,11,13-14,16,21-23,25H,5-6H2,1H3,(H,19,24)/b9-7+/t11-,13-,14+,16-/m0/s1
InChIKeyCMPSHNMEOJNRIQ-MBGSAGEUSA-N
MW430.26 g/mol
LogP-0.70
Rot. Bonds9

About (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(3S,4S,5R,6S)-3,4,5,6-tetrahydroxy-6-methoxyhexyl]prop-2-enamide

(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(3S,4S,5R,6S)-3,4,5,6-tetrahydroxy-6-methoxyhexyl]prop-2-enamide (PubChem CID 88866429) has the molecular formula C16H20BrN3O6 and a molecular weight of 430.26 g/mol. Its IUPAC name is (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(3S,4S,5R,6S)-3,4,5,6-tetrahydroxy-6-methoxyhexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(3S,4S,5R,6S)-3,4,5,6-tetrahydroxy-6-methoxyhexyl]prop-2-enamide
PubChem CID88866429
Molecular FormulaC16H20BrN3O6
Molecular Weight430.26 g/mol
Exact Mass429.05
IUPAC Name(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(3S,4S,5R,6S)-3,4,5,6-tetrahydroxy-6-methoxyhexyl]prop-2-enamide
SMILESCO[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CCNC(=O)/C(C#N)=C/c1cccc(Br)n1
InChIInChI=1S/C16H20BrN3O6/c1-26-16(25)14(23)13(22)11(21)5-6-19-15(24)9(8-18)7-10-3-2-4-12(17)20-10/h2-4,7,11,13-14,16,21-23,25H,5-6H2,1H3,(H,19,24)/b9-7+/t11-,13-,14+,16-/m0/s1
InChIKeyCMPSHNMEOJNRIQ-MBGSAGEUSA-N
XLogP-0.70
TPSA155.93 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 5-0.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(3S,4S,5R,6S)-3,4,5,6-tetrahydroxy-6-methoxyhexyl]prop-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

3-(6-bromo-2-pyridinyl)-2-cyano-N-[4-(4-hydroxyphenyl)butyl]prop-2-enamide
CID 87170255
(Z)-N-[(3-aminophenyl)methyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide
CID 24992579
methyl (4S)-4-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-4-phenylbutanoate
CID 89014726
3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]prop-2-enamide
CID 90986007
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-(4-propoxyphenyl)butyl]prop-2-enamide
CID 88569314
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylpropyl]prop-2-enamide;methane;sulfane
CID 160654780
N-[(1S)-1-(2-aminophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide
CID 91226676
(E)-N-[(3Z)-4-amino-3-ethenylhexa-3,5-dien-2-yl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide
CID 143606310
2-[2-[2-[4-[4-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethoxy]ethoxy]ethyl-carboxycarbamic acid
CID 87170037
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-phenylcyclobutyl)prop-2-enamide
CID 118559683
2-[2-[4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethylideneamino]oxyacetic acid
CID 156654172
[2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] 4-benzoylbenzoate
CID 59578749

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(3S,4S,5R,6S)-3,4,5,6-tetrahydroxy-6-methoxyhexyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(3S,4S,5R,6S)-3,4,5,6-tetrahydroxy-6-methoxyhexyl]prop-2-enamide (CID 88866429) is (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(3S,4S,5R,6S)-3,4,5,6-tetrahydroxy-6-methoxyhexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(3S,4S,5R,6S)-3,4,5,6-tetrahydroxy-6-methoxyhexyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(3S,4S,5R,6S)-3,4,5,6-tetrahydroxy-6-methoxyhexyl]prop-2-enamide is CO[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CCNC(=O)/C(C#N)=C/c1cccc(Br)n1.
What is the InChIKey of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(3S,4S,5R,6S)-3,4,5,6-tetrahydroxy-6-methoxyhexyl]prop-2-enamide?
The InChIKey is CMPSHNMEOJNRIQ-MBGSAGEUSA-N. The full InChI is InChI=1S/C16H20BrN3O6/c1-26-16(25)14(23)13(22)11(21)5-6-19-15(24)9(8-18)7-10-3-2-4-12(17)20-10/h2-4,7,11,13-14,16,21-23,25H,5-6H2,1H3,(H,19,24)/b9-7+/t11-,13-,14+,16-/m0/s1.
What are the key properties of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(3S,4S,5R,6S)-3,4,5,6-tetrahydroxy-6-methoxyhexyl]prop-2-enamide?
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(3S,4S,5R,6S)-3,4,5,6-tetrahydroxy-6-methoxyhexyl]prop-2-enamide has a molecular weight of 430.26 g/mol, XLogP of -0.70, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(3S,4S,5R,6S)-3,4,5,6-tetrahydroxy-6-methoxyhexyl]prop-2-enamide is sourced from PubChem (CID 88866429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).