[6-[(4-fluorophenyl)-hydroxymethyl]-2-pyridinyl] N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate

C19H22FN3O4 — CID 121347145

IUPAC[6-[(4-fluorophenyl)-hydroxymethyl]-2-pyridinyl] N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)Oc1cccc(C(O)c2ccc(F)cc2)n1)C(N)=O
InChIInChI=1S/C19H22FN3O4/c1-11(2)10-15(18(21)25)23-19(26)27-16-5-3-4-14(22-16)17(24)12-6-8-13(20)9-7-12/h3-9,11,15,17,24H,10H2,1-2H3,(H2,21,25)(H,23,26)/t15-,17?/m0/s1
InChIKeyNYAWBFADLPFHBT-MYJWUSKBSA-N
MW375.40 g/mol
LogP2.29
Rot. Bonds7

About [6-[(4-fluorophenyl)-hydroxymethyl]-2-pyridinyl] N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate

[6-[(4-fluorophenyl)-hydroxymethyl]-2-pyridinyl] N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 121347145) has the molecular formula C19H22FN3O4 and a molecular weight of 375.40 g/mol. Its IUPAC name is [6-[(4-fluorophenyl)-hydroxymethyl]-2-pyridinyl] N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Name[6-[(4-fluorophenyl)-hydroxymethyl]-2-pyridinyl] N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID121347145
Molecular FormulaC19H22FN3O4
Molecular Weight375.40 g/mol
Exact Mass375.16
IUPAC Name[6-[(4-fluorophenyl)-hydroxymethyl]-2-pyridinyl] N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)Oc1cccc(C(O)c2ccc(F)cc2)n1)C(N)=O
InChIInChI=1S/C19H22FN3O4/c1-11(2)10-15(18(21)25)23-19(26)27-16-5-3-4-14(22-16)17(24)12-6-8-13(20)9-7-12/h3-9,11,15,17,24H,10H2,1-2H3,(H2,21,25)(H,23,26)/t15-,17?/m0/s1
InChIKeyNYAWBFADLPFHBT-MYJWUSKBSA-N
XLogP2.29
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(1R)-2-hydroxy-1-[2-methyl-6-[(2S)-2-methylbutoxy]-3-pyridinyl]ethyl]-2-phenylpropanamide
CID 118730012
(3S)-3-[[6-(2-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoic acid
CID 60142616
(2R)-2-[[3-fluoro-6-(3-fluoro-4-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]-3-methylbutan-1-ol
CID 68312408
(2R)-2-[[6-(3,4-difluoro-5-methoxyphenyl)-3-fluoro-2-pyridinyl]methylamino]-3-methylbutan-1-ol
CID 68312869
(2R)-2-[[3-fluoro-6-[4-(trifluoromethoxy)phenyl]pyridin-2-yl]methylamino]-3-methylbutan-1-ol
CID 68312988
US11141410, Example 60
CID 129273455
(2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 165140589
N-[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 56643901
benzyl N-[(1S)-2-[[6-(hydroxymethyl)-2-pyridinyl]methylamino]-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]carbamate
CID 177664717
[1-(6-Fluoro-2-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]carbamic acid
CID 17862100
[6-(4-fluorophenoxy)-2-pyridyl]methyl 2-(N-formylamino)-3-methyl-butanoic acid
CID 20461200
2-[6-[(4,6-Diphenyl-2-pyridinyl)oxy]hexanoylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 22089102

Frequently Asked Questions

What is the IUPAC name of [6-[(4-fluorophenyl)-hydroxymethyl]-2-pyridinyl] N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of [6-[(4-fluorophenyl)-hydroxymethyl]-2-pyridinyl] N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate (CID 121347145) is [6-[(4-fluorophenyl)-hydroxymethyl]-2-pyridinyl] N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for [6-[(4-fluorophenyl)-hydroxymethyl]-2-pyridinyl] N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for [6-[(4-fluorophenyl)-hydroxymethyl]-2-pyridinyl] N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)Oc1cccc(C(O)c2ccc(F)cc2)n1)C(N)=O.
What is the InChIKey of [6-[(4-fluorophenyl)-hydroxymethyl]-2-pyridinyl] N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is NYAWBFADLPFHBT-MYJWUSKBSA-N. The full InChI is InChI=1S/C19H22FN3O4/c1-11(2)10-15(18(21)25)23-19(26)27-16-5-3-4-14(22-16)17(24)12-6-8-13(20)9-7-12/h3-9,11,15,17,24H,10H2,1-2H3,(H2,21,25)(H,23,26)/t15-,17?/m0/s1.
What are the key properties of [6-[(4-fluorophenyl)-hydroxymethyl]-2-pyridinyl] N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate?
[6-[(4-fluorophenyl)-hydroxymethyl]-2-pyridinyl] N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 375.40 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-fluorophenyl)-hydroxymethyl]-2-pyridinyl] N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 121347145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).