tert-butyl N-[6-[5-[[(1S)-2-fluoro-1-(3-fluorophenyl)ethoxy]carbonylcarbamoyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]carbamate

C24H26F2N6O5 — CID 168835629

IUPACtert-butyl N-[6-[5-[[(1S)-2-fluoro-1-(3-fluorophenyl)ethoxy]carbonylcarbamoyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]carbamate
SMILESCc1nc(-c2nnn(C)c2C(=O)NC(=O)O[C@H](CF)c2cccc(F)c2)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C24H26F2N6O5/c1-13-16(28-23(35)37-24(2,3)4)9-10-17(27-13)19-20(32(5)31-30-19)21(33)29-22(34)36-18(12-25)14-7-6-8-15(26)11-14/h6-11,18H,12H2,1-5H3,(H,28,35)(H,29,33,34)/t18-/m1/s1
InChIKeyFCTWMPBCOPMXLO-GOSISDBHSA-N
MW516.51 g/mol
LogP4.25
Rot. Bonds6

About tert-butyl N-[6-[5-[[(1S)-2-fluoro-1-(3-fluorophenyl)ethoxy]carbonylcarbamoyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]carbamate

tert-butyl N-[6-[5-[[(1S)-2-fluoro-1-(3-fluorophenyl)ethoxy]carbonylcarbamoyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]carbamate (PubChem CID 168835629) has the molecular formula C24H26F2N6O5 and a molecular weight of 516.51 g/mol. Its IUPAC name is tert-butyl N-[6-[5-[[(1S)-2-fluoro-1-(3-fluorophenyl)ethoxy]carbonylcarbamoyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[5-[[(1S)-2-fluoro-1-(3-fluorophenyl)ethoxy]carbonylcarbamoyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]carbamate
PubChem CID168835629
Molecular FormulaC24H26F2N6O5
Molecular Weight516.51 g/mol
Exact Mass516.19
IUPAC Nametert-butyl N-[6-[5-[[(1S)-2-fluoro-1-(3-fluorophenyl)ethoxy]carbonylcarbamoyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]carbamate
SMILESCc1nc(-c2nnn(C)c2C(=O)NC(=O)O[C@H](CF)c2cccc(F)c2)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C24H26F2N6O5/c1-13-16(28-23(35)37-24(2,3)4)9-10-17(27-13)19-20(32(5)31-30-19)21(33)29-22(34)36-18(12-25)14-7-6-8-15(26)11-14/h6-11,18H,12H2,1-5H3,(H,28,35)(H,29,33,34)/t18-/m1/s1
InChIKeyFCTWMPBCOPMXLO-GOSISDBHSA-N
XLogP4.25
TPSA137.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.51
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-methyl-5-[6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylic acid
CID 162377851
[(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(cyclopropylsulfinylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 170005009
[(1R)-1-(3-fluorophenyl)ethyl] N-[4-(5-amino-6-methyl-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate;methyl N-[6-[5-[[(1R)-1-(3-fluorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2-methyl-3-pyridinyl]carbamate;hydrochloride
CID 167598561
tert-butyl N-(6-bromo-2-methyl-3-pyridinyl)carbamate
CID 75487739
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-ethyl-5-[6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazol-4-yl]acetate
CID 159279976
ethyl 5-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2H-triazole-4-carboxylate
CID 169400231
tert-butyl N-(6-amino-2-methyl-3-pyridinyl)carbamate
CID 82342800
3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]triazole-4-carboxylic acid
CID 162377490
tert-butyl N-[(3S)-3-fluoro-3-(3-fluorophenyl)propyl]carbamate
CID 141111564
(2R,3R)-3-(3-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2762301
tert-butyl N-[2-(3-fluoroanilino)-6-[(3-methylphenyl)carbamoyl]-4-pyridinyl]carbamate
CID 156745399

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[5-[[(1S)-2-fluoro-1-(3-fluorophenyl)ethoxy]carbonylcarbamoyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-[5-[[(1S)-2-fluoro-1-(3-fluorophenyl)ethoxy]carbonylcarbamoyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]carbamate (CID 168835629) is tert-butyl N-[6-[5-[[(1S)-2-fluoro-1-(3-fluorophenyl)ethoxy]carbonylcarbamoyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[5-[[(1S)-2-fluoro-1-(3-fluorophenyl)ethoxy]carbonylcarbamoyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[5-[[(1S)-2-fluoro-1-(3-fluorophenyl)ethoxy]carbonylcarbamoyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]carbamate is Cc1nc(-c2nnn(C)c2C(=O)NC(=O)O[C@H](CF)c2cccc(F)c2)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-[5-[[(1S)-2-fluoro-1-(3-fluorophenyl)ethoxy]carbonylcarbamoyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]carbamate?
The InChIKey is FCTWMPBCOPMXLO-GOSISDBHSA-N. The full InChI is InChI=1S/C24H26F2N6O5/c1-13-16(28-23(35)37-24(2,3)4)9-10-17(27-13)19-20(32(5)31-30-19)21(33)29-22(34)36-18(12-25)14-7-6-8-15(26)11-14/h6-11,18H,12H2,1-5H3,(H,28,35)(H,29,33,34)/t18-/m1/s1.
What are the key properties of tert-butyl N-[6-[5-[[(1S)-2-fluoro-1-(3-fluorophenyl)ethoxy]carbonylcarbamoyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]carbamate?
tert-butyl N-[6-[5-[[(1S)-2-fluoro-1-(3-fluorophenyl)ethoxy]carbonylcarbamoyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]carbamate has a molecular weight of 516.51 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[5-[[(1S)-2-fluoro-1-(3-fluorophenyl)ethoxy]carbonylcarbamoyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]carbamate is sourced from PubChem (CID 168835629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).