benzyl N-[(2S)-1-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]propan-2-yl]carbamate

C23H22FN3O3 — CID 123998542

IUPACbenzyl N-[(2S)-1-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]propan-2-yl]carbamate
SMILESC[C@@H](CNC(=O)c1ccc(-c2cccc(F)c2)nc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H22FN3O3/c1-16(27-23(29)30-15-17-6-3-2-4-7-17)13-26-22(28)19-10-11-21(25-14-19)18-8-5-9-20(24)12-18/h2-12,14,16H,13,15H2,1H3,(H,26,28)(H,27,29)/t16-/m0/s1
InChIKeyNTKQUMBGWLSEHZ-INIZCTEOSA-N
MW407.45 g/mol
LogP3.93
Rot. Bonds7

About benzyl N-[(2S)-1-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]propan-2-yl]carbamate

benzyl N-[(2S)-1-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]propan-2-yl]carbamate (PubChem CID 123998542) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]propan-2-yl]carbamate
PubChem CID123998542
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Namebenzyl N-[(2S)-1-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]propan-2-yl]carbamate
SMILESC[C@@H](CNC(=O)c1ccc(-c2cccc(F)c2)nc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H22FN3O3/c1-16(27-23(29)30-15-17-6-3-2-4-7-17)13-26-22(28)19-10-11-21(25-14-19)18-8-5-9-20(24)12-18/h2-12,14,16H,13,15H2,1H3,(H,26,28)(H,27,29)/t16-/m0/s1
InChIKeyNTKQUMBGWLSEHZ-INIZCTEOSA-N
XLogP3.93
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-butan-2-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide
CID 95056530
6-(3-fluorophenyl)-N-phenylpyridine-3-carboxamide
CID 53111120
6-(3-fluorophenyl)-N-(2-hydroxy-1-phenylethyl)pyridine-3-carboxamide
CID 123528427
benzyl N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate
CID 130581025
N-[(3-fluorophenyl)methyl]-6-pyridin-3-ylpyridine-3-carboxamide
CID 71841647
benzyl N-[(2S)-3-hydroxy-1-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]carbamate
CID 70196744
[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino] 1-methylcyclopropane-1-carboxylate
CID 87463729
methyl (2R)-3-[[3-fluoro-5-(3-propyltriazol-4-yl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 164527122
benzyl (2R)-3-[[3-fluoro-5-(3-propan-2-yltriazol-4-yl)benzoyl]amino]-2-methylpropanoate
CID 164527488
benzyl N-[1-[2-(3-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 46539126
6-(3-fluorophenyl)-N-[3-(1-hydroxyethyl)cyclohexyl]pyridine-3-carboxamide
CID 67070250
benzyl N-[(2S)-1-[[2-hydroxy-3-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]propyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 54505071

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]propan-2-yl]carbamate (CID 123998542) is benzyl N-[(2S)-1-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]propan-2-yl]carbamate is C[C@@H](CNC(=O)c1ccc(-c2cccc(F)c2)nc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]propan-2-yl]carbamate?
The InChIKey is NTKQUMBGWLSEHZ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-16(27-23(29)30-15-17-6-3-2-4-7-17)13-26-22(28)19-10-11-21(25-14-19)18-8-5-9-20(24)12-18/h2-12,14,16H,13,15H2,1H3,(H,26,28)(H,27,29)/t16-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]propan-2-yl]carbamate?
benzyl N-[(2S)-1-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]propan-2-yl]carbamate has a molecular weight of 407.45 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 123998542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).