[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid

C20H25F3N4O3 — CID 135325620

IUPAC[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid
SMILESCC(C)C[C@](C)(N)COc1cnc(-c2ccnc(N(C)C(=O)O)c2)cc1C(F)(F)F
InChIInChI=1S/C20H25F3N4O3/c1-12(2)9-19(3,24)11-30-16-10-26-15(8-14(16)20(21,22)23)13-5-6-25-17(7-13)27(4)18(28)29/h5-8,10,12H,9,11,24H2,1-4H3,(H,28,29)/t19-/m0/s1
InChIKeyVTZPSAFKBARDIS-IBGZPJMESA-N
MW426.44 g/mol
LogP4.42
Rot. Bonds7

About [4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid

[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid (PubChem CID 135325620) has the molecular formula C20H25F3N4O3 and a molecular weight of 426.44 g/mol. Its IUPAC name is [4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid
PubChem CID135325620
Molecular FormulaC20H25F3N4O3
Molecular Weight426.44 g/mol
Exact Mass426.19
IUPAC Name[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid
SMILESCC(C)C[C@](C)(N)COc1cnc(-c2ccnc(N(C)C(=O)O)c2)cc1C(F)(F)F
InChIInChI=1S/C20H25F3N4O3/c1-12(2)9-19(3,24)11-30-16-10-26-15(8-14(16)20(21,22)23)13-5-6-25-17(7-13)27(4)18(28)29/h5-8,10,12H,9,11,24H2,1-4H3,(H,28,29)/t19-/m0/s1
InChIKeyVTZPSAFKBARDIS-IBGZPJMESA-N
XLogP4.42
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[5-[(2R)-2-amino-2,4-dimethylpentoxy]-6-methyl-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid
CID 135325687
[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-methyl-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid
CID 135325635
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]-methylcarbamic acid
CID 135325646
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyclopropylphenyl]-2-pyridinyl]-methylcarbamic acid
CID 135325673
[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamic acid
CID 135282057
N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methylbutanamide
CID 137350684
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl] carbamate
CID 175068700
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-chlorophenyl]pyrimidin-2-yl]-methylcarbamic acid
CID 137350692
N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-2H-triazole-4-carboxamide
CID 137459446
tert-butyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxycarbonyl-N-methylcarbamate
CID 175067364
(2S)-2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-amine
CID 137350676
(4S)-2,4-dimethyl-5-[[6-(2-methyl-4-pyridinyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]pentan-2-amine
CID 118419976

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid?
The IUPAC name of [4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid (CID 135325620) is [4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid.
What is the SMILES notation for [4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid?
The canonical SMILES for [4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid is CC(C)C[C@](C)(N)COc1cnc(-c2ccnc(N(C)C(=O)O)c2)cc1C(F)(F)F.
What is the InChIKey of [4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid?
The InChIKey is VTZPSAFKBARDIS-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25F3N4O3/c1-12(2)9-19(3,24)11-30-16-10-26-15(8-14(16)20(21,22)23)13-5-6-25-17(7-13)27(4)18(28)29/h5-8,10,12H,9,11,24H2,1-4H3,(H,28,29)/t19-/m0/s1.
What are the key properties of [4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid?
[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid has a molecular weight of 426.44 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid is sourced from PubChem (CID 135325620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).