[6-[(2S)-2-amino-3,3-dimethylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone

C18H21F3N4O2 — CID 45107866

IUPAC[6-[(2S)-2-amino-3,3-dimethylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone
SMILESCC(C)(C)[C@H](N)COc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1
InChIInChI=1S/C18H21F3N4O2/c1-17(2,3)12(22)9-27-13-7-6-11(18(19,20)21)14(25-13)15(26)10-5-4-8-24-16(10)23/h4-8,12H,9,22H2,1-3H3,(H2,23,24)/t12-/m1/s1
InChIKeyGDGZBPQYTFQTSI-GFCCVEGCSA-N
MW382.39 g/mol
LogP3.06
Rot. Bonds5

About [6-[(2S)-2-amino-3,3-dimethylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone

[6-[(2S)-2-amino-3,3-dimethylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone (PubChem CID 45107866) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is [6-[(2S)-2-amino-3,3-dimethylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone.

Molecular Properties

Compound Name[6-[(2S)-2-amino-3,3-dimethylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone
PubChem CID45107866
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC Name[6-[(2S)-2-amino-3,3-dimethylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone
SMILESCC(C)(C)[C@H](N)COc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1
InChIInChI=1S/C18H21F3N4O2/c1-17(2,3)12(22)9-27-13-7-6-11(18(19,20)21)14(25-13)15(26)10-5-4-8-24-16(10)23/h4-8,12H,9,22H2,1-3H3,(H2,23,24)/t12-/m1/s1
InChIKeyGDGZBPQYTFQTSI-GFCCVEGCSA-N
XLogP3.06
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-[(2S)-2-amino-3,3-dimethylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone?
The IUPAC name of [6-[(2S)-2-amino-3,3-dimethylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone (CID 45107866) is [6-[(2S)-2-amino-3,3-dimethylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone.
What is the SMILES notation for [6-[(2S)-2-amino-3,3-dimethylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone?
The canonical SMILES for [6-[(2S)-2-amino-3,3-dimethylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone is CC(C)(C)[C@H](N)COc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1.
What is the InChIKey of [6-[(2S)-2-amino-3,3-dimethylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone?
The InChIKey is GDGZBPQYTFQTSI-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21F3N4O2/c1-17(2,3)12(22)9-27-13-7-6-11(18(19,20)21)14(25-13)15(26)10-5-4-8-24-16(10)23/h4-8,12H,9,22H2,1-3H3,(H2,23,24)/t12-/m1/s1.
What are the key properties of [6-[(2S)-2-amino-3,3-dimethylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone?
[6-[(2S)-2-amino-3,3-dimethylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone has a molecular weight of 382.39 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2S)-2-amino-3,3-dimethylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone is sourced from PubChem (CID 45107866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).