6-chloro-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide

C16H18ClN3O3 — CID 90135455

IUPAC6-chloro-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(Cl)cc1N[C@@H](c1ccccc1)[C@H](O)CO
InChIInChI=1S/C16H18ClN3O3/c1-18-16(23)11-8-19-14(17)7-12(11)20-15(13(22)9-21)10-5-3-2-4-6-10/h2-8,13,15,21-22H,9H2,1H3,(H,18,23)(H,19,20)/t13-,15+/m1/s1
InChIKeyCJGTWKZWEFDNCF-HIFRSBDPSA-N
MW335.79 g/mol
LogP1.60
Rot. Bonds6

About 6-chloro-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide

6-chloro-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide (PubChem CID 90135455) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is 6-chloro-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide
PubChem CID90135455
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name6-chloro-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(Cl)cc1N[C@@H](c1ccccc1)[C@H](O)CO
InChIInChI=1S/C16H18ClN3O3/c1-18-16(23)11-8-19-14(17)7-12(11)20-15(13(22)9-21)10-5-3-2-4-6-10/h2-8,13,15,21-22H,9H2,1H3,(H,18,23)(H,19,20)/t13-,15+/m1/s1
InChIKeyCJGTWKZWEFDNCF-HIFRSBDPSA-N
XLogP1.60
TPSA94.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-(1-phenylethylamino)pyridine-3-carboxamide
CID 76789381
6-chloro-4-(1H-indol-4-ylmethylamino)-N-methylpyridine-3-carboxamide
CID 143999736
6-chloro-N-methyl-4-[[2-(trifluoromethoxy)benzoyl]amino]pyridine-3-carboxamide
CID 156880888
6-chloro-4-[3-(hydrazinecarbonyl)-2-methoxyanilino]-N-methylpyridine-3-carboxamide;ethane
CID 144625234
6-(1,3-benzothiazol-6-ylamino)-4-[(2-hydroxy-1-phenylethyl)amino]-N-methylpyridine-3-carboxamide
CID 123325142
N-(2,3-dihydroxy-1-phenylpropyl)benzamide
CID 14650575
6-chloro-4-[(3,5-dimethoxybenzoyl)amino]-N-methylpyridine-3-carboxamide
CID 156880859
4-chloro-N-(2-hydroxy-1-phenylethyl)-6-methylpyridine-3-carboxamide
CID 81226919
2-[(2-chloro-4-pyridinyl)amino]-2-phenylethanol
CID 103721804
5-chloro-N-(2-methyl-1-phenylpropyl)pyrazine-2-carboxamide
CID 103817083
2-chloro-4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 167517704
6-chloro-N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 90134494

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide?
The IUPAC name of 6-chloro-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide (CID 90135455) is 6-chloro-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 6-chloro-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide is CNC(=O)c1cnc(Cl)cc1N[C@@H](c1ccccc1)[C@H](O)CO.
What is the InChIKey of 6-chloro-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide?
The InChIKey is CJGTWKZWEFDNCF-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-18-16(23)11-8-19-14(17)7-12(11)20-15(13(22)9-21)10-5-3-2-4-6-10/h2-8,13,15,21-22H,9H2,1H3,(H,18,23)(H,19,20)/t13-,15+/m1/s1.
What are the key properties of 6-chloro-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide?
6-chloro-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide has a molecular weight of 335.79 g/mol, XLogP of 1.60, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 90135455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).