N-[2-[3-(2-methoxypyrimidin-5-yl)-5-methyl-2-pyridinyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide

C22H22F3N5O3 — CID 71461829

IUPACN-[2-[3-(2-methoxypyrimidin-5-yl)-5-methyl-2-pyridinyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide
SMILESCOc1ncc(-c2cc(C)cnc2CCNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1
InChIInChI=1S/C22H22F3N5O3/c1-14-7-18(16-10-29-21(32-2)30-11-16)19(28-8-14)5-6-26-20(31)15-3-4-17(27-9-15)12-33-13-22(23,24)25/h3-4,7-11H,5-6,12-13H2,1-2H3,(H,26,31)
InChIKeyZBFFVKAVOLWHAN-UHFFFAOYSA-N
MW461.44 g/mol
LogP3.30
Rot. Bonds9

About N-[2-[3-(2-methoxypyrimidin-5-yl)-5-methyl-2-pyridinyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide

N-[2-[3-(2-methoxypyrimidin-5-yl)-5-methyl-2-pyridinyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide (PubChem CID 71461829) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is N-[2-[3-(2-methoxypyrimidin-5-yl)-5-methyl-2-pyridinyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(2-methoxypyrimidin-5-yl)-5-methyl-2-pyridinyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide
PubChem CID71461829
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC NameN-[2-[3-(2-methoxypyrimidin-5-yl)-5-methyl-2-pyridinyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide
SMILESCOc1ncc(-c2cc(C)cnc2CCNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1
InChIInChI=1S/C22H22F3N5O3/c1-14-7-18(16-10-29-21(32-2)30-11-16)19(28-8-14)5-6-26-20(31)15-3-4-17(27-9-15)12-33-13-22(23,24)25/h3-4,7-11H,5-6,12-13H2,1-2H3,(H,26,31)
InChIKeyZBFFVKAVOLWHAN-UHFFFAOYSA-N
XLogP3.30
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2-methoxypyrimidin-5-yl)-5-methyl-2-pyridinyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide?
The IUPAC name of N-[2-[3-(2-methoxypyrimidin-5-yl)-5-methyl-2-pyridinyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide (CID 71461829) is N-[2-[3-(2-methoxypyrimidin-5-yl)-5-methyl-2-pyridinyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[3-(2-methoxypyrimidin-5-yl)-5-methyl-2-pyridinyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[2-[3-(2-methoxypyrimidin-5-yl)-5-methyl-2-pyridinyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide is COc1ncc(-c2cc(C)cnc2CCNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1.
What is the InChIKey of N-[2-[3-(2-methoxypyrimidin-5-yl)-5-methyl-2-pyridinyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide?
The InChIKey is ZBFFVKAVOLWHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c1-14-7-18(16-10-29-21(32-2)30-11-16)19(28-8-14)5-6-26-20(31)15-3-4-17(27-9-15)12-33-13-22(23,24)25/h3-4,7-11H,5-6,12-13H2,1-2H3,(H,26,31).
What are the key properties of N-[2-[3-(2-methoxypyrimidin-5-yl)-5-methyl-2-pyridinyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide?
N-[2-[3-(2-methoxypyrimidin-5-yl)-5-methyl-2-pyridinyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide has a molecular weight of 461.44 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2-methoxypyrimidin-5-yl)-5-methyl-2-pyridinyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide is sourced from PubChem (CID 71461829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).