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

C17H19F3N4O2 — CID 67739905

IUPAC[6-[(2S)-2-amino-3-methylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone
SMILESCC(C)[C@H](N)COc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1
InChIInChI=1S/C17H19F3N4O2/c1-9(2)12(21)8-26-13-6-5-11(17(18,19)20)14(24-13)15(25)10-4-3-7-23-16(10)22/h3-7,9,12H,8,21H2,1-2H3,(H2,22,23)/t12-/m1/s1
InChIKeyQHYUTZZNSRSWJB-GFCCVEGCSA-N
MW368.36 g/mol
LogP2.67
Rot. Bonds6

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

[6-[(2S)-2-amino-3-methylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone (PubChem CID 67739905) has the molecular formula C17H19F3N4O2 and a molecular weight of 368.36 g/mol. Its IUPAC name is [6-[(2S)-2-amino-3-methylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone.

Molecular Properties

Compound Name[6-[(2S)-2-amino-3-methylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone
PubChem CID67739905
Molecular FormulaC17H19F3N4O2
Molecular Weight368.36 g/mol
Exact Mass368.15
IUPAC Name[6-[(2S)-2-amino-3-methylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone
SMILESCC(C)[C@H](N)COc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1
InChIInChI=1S/C17H19F3N4O2/c1-9(2)12(21)8-26-13-6-5-11(17(18,19)20)14(24-13)15(25)10-4-3-7-23-16(10)22/h3-7,9,12H,8,21H2,1-2H3,(H2,22,23)/t12-/m1/s1
InChIKeyQHYUTZZNSRSWJB-GFCCVEGCSA-N
XLogP2.67
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.67
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-methylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone?
The IUPAC name of [6-[(2S)-2-amino-3-methylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone (CID 67739905) is [6-[(2S)-2-amino-3-methylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone.
What is the SMILES notation for [6-[(2S)-2-amino-3-methylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone?
The canonical SMILES for [6-[(2S)-2-amino-3-methylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone is CC(C)[C@H](N)COc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1.
What is the InChIKey of [6-[(2S)-2-amino-3-methylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone?
The InChIKey is QHYUTZZNSRSWJB-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19F3N4O2/c1-9(2)12(21)8-26-13-6-5-11(17(18,19)20)14(24-13)15(25)10-4-3-7-23-16(10)22/h3-7,9,12H,8,21H2,1-2H3,(H2,22,23)/t12-/m1/s1.
What are the key properties of [6-[(2S)-2-amino-3-methylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone?
[6-[(2S)-2-amino-3-methylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone has a molecular weight of 368.36 g/mol, XLogP of 2.67, 6 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-methylbutoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone is sourced from PubChem (CID 67739905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).