(E)-N-[(Z)-2-amino-3-[amino-[(3,4,5-trihydroxyoxan-2-yl)methyl]amino]prop-2-enyl]-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enamide;methyl hypofluorite

C29H39FN6O6 — CID 144928098

IUPAC(E)-N-[(Z)-2-amino-3-[amino-[(3,4,5-trihydroxyoxan-2-yl)methyl]amino]prop-2-enyl]-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enamide;methyl hypofluorite
SMILESCOF.N#C/C(=C\c1ccc2cc(N3CCCCC3)ccc2c1)C(=O)NC/C(N)=C/N(N)CC1OCC(O)C(O)C1O
InChIInChI=1S/C28H36N6O5.CH3FO/c29-13-21(11-18-4-5-20-12-23(7-6-19(20)10-18)33-8-2-1-3-9-33)28(38)32-14-22(30)15-34(31)16-25-27(37)26(36)24(35)17-39-25;1-3-2/h4-7,10-12,15,24-27,35-37H,1-3,8-9,14,16-17,30-31H2,(H,32,38);1H3/b21-11+,22-15-;
InChIKeyNZWZEVFSTXXQQF-QQBRFBFKSA-N
MW586.67 g/mol
LogP0.83
Rot. Bonds8

About (E)-N-[(Z)-2-amino-3-[amino-[(3,4,5-trihydroxyoxan-2-yl)methyl]amino]prop-2-enyl]-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enamide;methyl hypofluorite

(E)-N-[(Z)-2-amino-3-[amino-[(3,4,5-trihydroxyoxan-2-yl)methyl]amino]prop-2-enyl]-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enamide;methyl hypofluorite (PubChem CID 144928098) has the molecular formula C29H39FN6O6 and a molecular weight of 586.67 g/mol. Its IUPAC name is (E)-N-[(Z)-2-amino-3-[amino-[(3,4,5-trihydroxyoxan-2-yl)methyl]amino]prop-2-enyl]-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enamide;methyl hypofluorite.

Molecular Properties

Compound Name(E)-N-[(Z)-2-amino-3-[amino-[(3,4,5-trihydroxyoxan-2-yl)methyl]amino]prop-2-enyl]-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enamide;methyl hypofluorite
PubChem CID144928098
Molecular FormulaC29H39FN6O6
Molecular Weight586.67 g/mol
Exact Mass586.29
IUPAC Name(E)-N-[(Z)-2-amino-3-[amino-[(3,4,5-trihydroxyoxan-2-yl)methyl]amino]prop-2-enyl]-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enamide;methyl hypofluorite
SMILESCOF.N#C/C(=C\c1ccc2cc(N3CCCCC3)ccc2c1)C(=O)NC/C(N)=C/N(N)CC1OCC(O)C(O)C1O
InChIInChI=1S/C28H36N6O5.CH3FO/c29-13-21(11-18-4-5-20-12-23(7-6-19(20)10-18)33-8-2-1-3-9-33)28(38)32-14-22(30)15-34(31)16-25-27(37)26(36)24(35)17-39-25;1-3-2/h4-7,10-12,15,24-27,35-37H,1-3,8-9,14,16-17,30-31H2,(H,32,38);1H3/b21-11+,22-15-;
InChIKeyNZWZEVFSTXXQQF-QQBRFBFKSA-N
XLogP0.83
TPSA190.56 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.67
LogP ≤ 50.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-[(Z)-2-amino-3-[amino-[(3,4,5-trihydroxyoxan-2-yl)methyl]amino]prop-2-enyl]-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enamide;methyl hypofluorite with MolForge

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Related Compounds

2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[(3,4,6-trihydroxy-4-methyl-5-sulfanyl-1,4-oxazepan-4-ium-7-yl)methyl]prop-2-enamide
CID 123418061
2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]prop-2-enamide
CID 123984652
(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(1R)-2,3,5-trihydroxy-4-methylcyclohexyl]methyl]prop-2-enamide
CID 122683059
(E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enamide
CID 166868642
(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]prop-2-enamide
CID 118384256
(Z)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]prop-2-enamide
CID 122669255
2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl propanoate
CID 177047614
(E)-1-cyano-2-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide
CID 153371587
(E)-2-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 118401180
2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl 2-aminoacetate
CID 177047687
(Z)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]prop-2-enamide
CID 118384244
2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl dihydrogen phosphate
CID 147371129

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(Z)-2-amino-3-[amino-[(3,4,5-trihydroxyoxan-2-yl)methyl]amino]prop-2-enyl]-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enamide;methyl hypofluorite?
The IUPAC name of (E)-N-[(Z)-2-amino-3-[amino-[(3,4,5-trihydroxyoxan-2-yl)methyl]amino]prop-2-enyl]-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enamide;methyl hypofluorite (CID 144928098) is (E)-N-[(Z)-2-amino-3-[amino-[(3,4,5-trihydroxyoxan-2-yl)methyl]amino]prop-2-enyl]-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enamide;methyl hypofluorite.
What is the SMILES notation for (E)-N-[(Z)-2-amino-3-[amino-[(3,4,5-trihydroxyoxan-2-yl)methyl]amino]prop-2-enyl]-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enamide;methyl hypofluorite?
The canonical SMILES for (E)-N-[(Z)-2-amino-3-[amino-[(3,4,5-trihydroxyoxan-2-yl)methyl]amino]prop-2-enyl]-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enamide;methyl hypofluorite is COF.N#C/C(=C\c1ccc2cc(N3CCCCC3)ccc2c1)C(=O)NC/C(N)=C/N(N)CC1OCC(O)C(O)C1O.
What is the InChIKey of (E)-N-[(Z)-2-amino-3-[amino-[(3,4,5-trihydroxyoxan-2-yl)methyl]amino]prop-2-enyl]-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enamide;methyl hypofluorite?
The InChIKey is NZWZEVFSTXXQQF-QQBRFBFKSA-N. The full InChI is InChI=1S/C28H36N6O5.CH3FO/c29-13-21(11-18-4-5-20-12-23(7-6-19(20)10-18)33-8-2-1-3-9-33)28(38)32-14-22(30)15-34(31)16-25-27(37)26(36)24(35)17-39-25;1-3-2/h4-7,10-12,15,24-27,35-37H,1-3,8-9,14,16-17,30-31H2,(H,32,38);1H3/b21-11+,22-15-;.
What are the key properties of (E)-N-[(Z)-2-amino-3-[amino-[(3,4,5-trihydroxyoxan-2-yl)methyl]amino]prop-2-enyl]-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enamide;methyl hypofluorite?
(E)-N-[(Z)-2-amino-3-[amino-[(3,4,5-trihydroxyoxan-2-yl)methyl]amino]prop-2-enyl]-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enamide;methyl hypofluorite has a molecular weight of 586.67 g/mol, XLogP of 0.83, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(Z)-2-amino-3-[amino-[(3,4,5-trihydroxyoxan-2-yl)methyl]amino]prop-2-enyl]-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enamide;methyl hypofluorite is sourced from PubChem (CID 144928098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).