[6-[2-amino-2-(oxan-4-yl)ethoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone

C19H21F3N4O3 — CID 44816955

IUPAC[6-[2-amino-2-(oxan-4-yl)ethoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone
SMILESNc1ncccc1C(=O)c1nc(OCC(N)C2CCOCC2)ccc1C(F)(F)F
InChIInChI=1S/C19H21F3N4O3/c20-19(21,22)13-3-4-15(29-10-14(23)11-5-8-28-9-6-11)26-16(13)17(27)12-2-1-7-25-18(12)24/h1-4,7,11,14H,5-6,8-10,23H2,(H2,24,25)
InChIKeyXDZWCSIKVMVOCH-UHFFFAOYSA-N
MW410.40 g/mol
LogP2.44
Rot. Bonds6

About [6-[2-amino-2-(oxan-4-yl)ethoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone

[6-[2-amino-2-(oxan-4-yl)ethoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone (PubChem CID 44816955) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is [6-[2-amino-2-(oxan-4-yl)ethoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone.

Molecular Properties

Compound Name[6-[2-amino-2-(oxan-4-yl)ethoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone
PubChem CID44816955
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC Name[6-[2-amino-2-(oxan-4-yl)ethoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone
SMILESNc1ncccc1C(=O)c1nc(OCC(N)C2CCOCC2)ccc1C(F)(F)F
InChIInChI=1S/C19H21F3N4O3/c20-19(21,22)13-3-4-15(29-10-14(23)11-5-8-28-9-6-11)26-16(13)17(27)12-2-1-7-25-18(12)24/h1-4,7,11,14H,5-6,8-10,23H2,(H2,24,25)
InChIKeyXDZWCSIKVMVOCH-UHFFFAOYSA-N
XLogP2.44
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-[2-amino-2-(oxan-4-yl)ethoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone?
The IUPAC name of [6-[2-amino-2-(oxan-4-yl)ethoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone (CID 44816955) is [6-[2-amino-2-(oxan-4-yl)ethoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone.
What is the SMILES notation for [6-[2-amino-2-(oxan-4-yl)ethoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone?
The canonical SMILES for [6-[2-amino-2-(oxan-4-yl)ethoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone is Nc1ncccc1C(=O)c1nc(OCC(N)C2CCOCC2)ccc1C(F)(F)F.
What is the InChIKey of [6-[2-amino-2-(oxan-4-yl)ethoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone?
The InChIKey is XDZWCSIKVMVOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3/c20-19(21,22)13-3-4-15(29-10-14(23)11-5-8-28-9-6-11)26-16(13)17(27)12-2-1-7-25-18(12)24/h1-4,7,11,14H,5-6,8-10,23H2,(H2,24,25).
What are the key properties of [6-[2-amino-2-(oxan-4-yl)ethoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone?
[6-[2-amino-2-(oxan-4-yl)ethoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone has a molecular weight of 410.40 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-amino-2-(oxan-4-yl)ethoxy]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone is sourced from PubChem (CID 44816955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).