2-(2,2-difluoroethoxy)-N-ethyl-N-[2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-methylamino]ethyl]pyridine-3-carboxamide

C21H28F2N4O3 — CID 121416836

IUPAC2-(2,2-difluoroethoxy)-N-ethyl-N-[2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-methylamino]ethyl]pyridine-3-carboxamide
SMILESCCN(CCN(C)c1cccc(C(C)(C)O)n1)C(=O)c1cccnc1OCC(F)F
InChIInChI=1S/C21H28F2N4O3/c1-5-27(20(28)15-8-7-11-24-19(15)30-14-17(22)23)13-12-26(4)18-10-6-9-16(25-18)21(2,3)29/h6-11,17,29H,5,12-14H2,1-4H3
InChIKeyVOWSBEFWRYHDQF-UHFFFAOYSA-N
MW422.48 g/mol
LogP2.95
Rot. Bonds10

About 2-(2,2-difluoroethoxy)-N-ethyl-N-[2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-methylamino]ethyl]pyridine-3-carboxamide

2-(2,2-difluoroethoxy)-N-ethyl-N-[2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-methylamino]ethyl]pyridine-3-carboxamide (PubChem CID 121416836) has the molecular formula C21H28F2N4O3 and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-(2,2-difluoroethoxy)-N-ethyl-N-[2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-methylamino]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(2,2-difluoroethoxy)-N-ethyl-N-[2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-methylamino]ethyl]pyridine-3-carboxamide
PubChem CID121416836
Molecular FormulaC21H28F2N4O3
Molecular Weight422.48 g/mol
Exact Mass422.21
IUPAC Name2-(2,2-difluoroethoxy)-N-ethyl-N-[2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-methylamino]ethyl]pyridine-3-carboxamide
SMILESCCN(CCN(C)c1cccc(C(C)(C)O)n1)C(=O)c1cccnc1OCC(F)F
InChIInChI=1S/C21H28F2N4O3/c1-5-27(20(28)15-8-7-11-24-19(15)30-14-17(22)23)13-12-26(4)18-10-6-9-16(25-18)21(2,3)29/h6-11,17,29H,5,12-14H2,1-4H3
InChIKeyVOWSBEFWRYHDQF-UHFFFAOYSA-N
XLogP2.95
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethoxy)-N-ethyl-N-[2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-methylamino]ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-(2,2-difluoroethoxy)-N-ethyl-N-[2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-methylamino]ethyl]pyridine-3-carboxamide (CID 121416836) is 2-(2,2-difluoroethoxy)-N-ethyl-N-[2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-methylamino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(2,2-difluoroethoxy)-N-ethyl-N-[2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-methylamino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(2,2-difluoroethoxy)-N-ethyl-N-[2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-methylamino]ethyl]pyridine-3-carboxamide is CCN(CCN(C)c1cccc(C(C)(C)O)n1)C(=O)c1cccnc1OCC(F)F.
What is the InChIKey of 2-(2,2-difluoroethoxy)-N-ethyl-N-[2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-methylamino]ethyl]pyridine-3-carboxamide?
The InChIKey is VOWSBEFWRYHDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N4O3/c1-5-27(20(28)15-8-7-11-24-19(15)30-14-17(22)23)13-12-26(4)18-10-6-9-16(25-18)21(2,3)29/h6-11,17,29H,5,12-14H2,1-4H3.
What are the key properties of 2-(2,2-difluoroethoxy)-N-ethyl-N-[2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-methylamino]ethyl]pyridine-3-carboxamide?
2-(2,2-difluoroethoxy)-N-ethyl-N-[2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-methylamino]ethyl]pyridine-3-carboxamide has a molecular weight of 422.48 g/mol, XLogP of 2.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethoxy)-N-ethyl-N-[2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-methylamino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 121416836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).