N-[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]-3-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide

C16H22F3N3O4 — CID 71914978

IUPACN-[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]-3-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ncccc1OCC(F)(F)F)C(=O)NCCO
InChIInChI=1S/C16H22F3N3O4/c1-10(2)8-11(14(24)21-6-7-23)22-15(25)13-12(4-3-5-20-13)26-9-16(17,18)19/h3-5,10-11,23H,6-9H2,1-2H3,(H,21,24)(H,22,25)/t11-/m0/s1
InChIKeyWCQAEKPMYFTKCI-NSHDSACASA-N
MW377.36 g/mol
LogP1.28
Rot. Bonds9

About N-[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]-3-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide

N-[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]-3-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide (PubChem CID 71914978) has the molecular formula C16H22F3N3O4 and a molecular weight of 377.36 g/mol. Its IUPAC name is N-[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]-3-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]-3-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
PubChem CID71914978
Molecular FormulaC16H22F3N3O4
Molecular Weight377.36 g/mol
Exact Mass377.16
IUPAC NameN-[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]-3-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ncccc1OCC(F)(F)F)C(=O)NCCO
InChIInChI=1S/C16H22F3N3O4/c1-10(2)8-11(14(24)21-6-7-23)22-15(25)13-12(4-3-5-20-13)26-9-16(17,18)19/h3-5,10-11,23H,6-9H2,1-2H3,(H,21,24)(H,22,25)/t11-/m0/s1
InChIKeyWCQAEKPMYFTKCI-NSHDSACASA-N
XLogP1.28
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]-3-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]-3-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide (CID 71914978) is N-[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]-3-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]-3-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]-3-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide is CC(C)C[C@H](NC(=O)c1ncccc1OCC(F)(F)F)C(=O)NCCO.
What is the InChIKey of N-[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]-3-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?
The InChIKey is WCQAEKPMYFTKCI-NSHDSACASA-N. The full InChI is InChI=1S/C16H22F3N3O4/c1-10(2)8-11(14(24)21-6-7-23)22-15(25)13-12(4-3-5-20-13)26-9-16(17,18)19/h3-5,10-11,23H,6-9H2,1-2H3,(H,21,24)(H,22,25)/t11-/m0/s1.
What are the key properties of N-[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]-3-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?
N-[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]-3-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide has a molecular weight of 377.36 g/mol, XLogP of 1.28, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]-3-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 71914978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).