N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4,6-dichloropyridine-3-carboxamide

C19H19Cl2N3O5 — CID 129185589

IUPACN-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4,6-dichloropyridine-3-carboxamide
SMILESO=C(NC[C@]1(O)CO[C@H](CNC(=O)c2cnc(Cl)cc2Cl)[C@H]1O)c1ccccc1
InChIInChI=1S/C19H19Cl2N3O5/c20-13-6-15(21)22-7-12(13)18(27)23-8-14-16(25)19(28,10-29-14)9-24-17(26)11-4-2-1-3-5-11/h1-7,14,16,25,28H,8-10H2,(H,23,27)(H,24,26)/t14-,16-,19+/m1/s1
InChIKeyHBHCZIAMMLMVPF-OGWOLHLISA-N
MW440.28 g/mol
LogP1.04
Rot. Bonds6

About N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4,6-dichloropyridine-3-carboxamide

N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4,6-dichloropyridine-3-carboxamide (PubChem CID 129185589) has the molecular formula C19H19Cl2N3O5 and a molecular weight of 440.28 g/mol. Its IUPAC name is N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4,6-dichloropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4,6-dichloropyridine-3-carboxamide
PubChem CID129185589
Molecular FormulaC19H19Cl2N3O5
Molecular Weight440.28 g/mol
Exact Mass439.07
IUPAC NameN-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4,6-dichloropyridine-3-carboxamide
SMILESO=C(NC[C@]1(O)CO[C@H](CNC(=O)c2cnc(Cl)cc2Cl)[C@H]1O)c1ccccc1
InChIInChI=1S/C19H19Cl2N3O5/c20-13-6-15(21)22-7-12(13)18(27)23-8-14-16(25)19(28,10-29-14)9-24-17(26)11-4-2-1-3-5-11/h1-7,14,16,25,28H,8-10H2,(H,23,27)(H,24,26)/t14-,16-,19+/m1/s1
InChIKeyHBHCZIAMMLMVPF-OGWOLHLISA-N
XLogP1.04
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.28
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4,6-dichloropyridine-3-carboxamide?
The IUPAC name of N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4,6-dichloropyridine-3-carboxamide (CID 129185589) is N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4,6-dichloropyridine-3-carboxamide.
What is the SMILES notation for N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4,6-dichloropyridine-3-carboxamide?
The canonical SMILES for N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4,6-dichloropyridine-3-carboxamide is O=C(NC[C@]1(O)CO[C@H](CNC(=O)c2cnc(Cl)cc2Cl)[C@H]1O)c1ccccc1.
What is the InChIKey of N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4,6-dichloropyridine-3-carboxamide?
The InChIKey is HBHCZIAMMLMVPF-OGWOLHLISA-N. The full InChI is InChI=1S/C19H19Cl2N3O5/c20-13-6-15(21)22-7-12(13)18(27)23-8-14-16(25)19(28,10-29-14)9-24-17(26)11-4-2-1-3-5-11/h1-7,14,16,25,28H,8-10H2,(H,23,27)(H,24,26)/t14-,16-,19+/m1/s1.
What are the key properties of N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4,6-dichloropyridine-3-carboxamide?
N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4,6-dichloropyridine-3-carboxamide has a molecular weight of 440.28 g/mol, XLogP of 1.04, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4,6-dichloropyridine-3-carboxamide is sourced from PubChem (CID 129185589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).