5-cyclopropyl-N-[(2S)-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl]-6-(2,2,3,3,3-pentafluoropropoxy)pyridine-2-carboxamide

C20H26F5N3O3 — CID 86674789

IUPAC5-cyclopropyl-N-[(2S)-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl]-6-(2,2,3,3,3-pentafluoropropoxy)pyridine-2-carboxamide
SMILESCNC(=O)[C@H](CC(C)(C)C)NC(=O)c1ccc(C2CC2)c(OCC(F)(F)C(F)(F)F)n1
InChIInChI=1S/C20H26F5N3O3/c1-18(2,3)9-14(15(29)26-4)27-16(30)13-8-7-12(11-5-6-11)17(28-13)31-10-19(21,22)20(23,24)25/h7-8,11,14H,5-6,9-10H2,1-4H3,(H,26,29)(H,27,30)/t14-/m0/s1
InChIKeyMNVJXLACEBDMRB-AWEZNQCLSA-N
MW451.44 g/mol
LogP3.82
Rot. Bonds8

About 5-cyclopropyl-N-[(2S)-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl]-6-(2,2,3,3,3-pentafluoropropoxy)pyridine-2-carboxamide

5-cyclopropyl-N-[(2S)-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl]-6-(2,2,3,3,3-pentafluoropropoxy)pyridine-2-carboxamide (PubChem CID 86674789) has the molecular formula C20H26F5N3O3 and a molecular weight of 451.44 g/mol. Its IUPAC name is 5-cyclopropyl-N-[(2S)-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl]-6-(2,2,3,3,3-pentafluoropropoxy)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[(2S)-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl]-6-(2,2,3,3,3-pentafluoropropoxy)pyridine-2-carboxamide
PubChem CID86674789
Molecular FormulaC20H26F5N3O3
Molecular Weight451.44 g/mol
Exact Mass451.19
IUPAC Name5-cyclopropyl-N-[(2S)-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl]-6-(2,2,3,3,3-pentafluoropropoxy)pyridine-2-carboxamide
SMILESCNC(=O)[C@H](CC(C)(C)C)NC(=O)c1ccc(C2CC2)c(OCC(F)(F)C(F)(F)F)n1
InChIInChI=1S/C20H26F5N3O3/c1-18(2,3)9-14(15(29)26-4)27-16(30)13-8-7-12(11-5-6-11)17(28-13)31-10-19(21,22)20(23,24)25/h7-8,11,14H,5-6,9-10H2,1-4H3,(H,26,29)(H,27,30)/t14-/m0/s1
InChIKeyMNVJXLACEBDMRB-AWEZNQCLSA-N
XLogP3.82
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[(2S)-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl]-6-(2,2,3,3,3-pentafluoropropoxy)pyridine-2-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[(2S)-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl]-6-(2,2,3,3,3-pentafluoropropoxy)pyridine-2-carboxamide (CID 86674789) is 5-cyclopropyl-N-[(2S)-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl]-6-(2,2,3,3,3-pentafluoropropoxy)pyridine-2-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-[(2S)-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl]-6-(2,2,3,3,3-pentafluoropropoxy)pyridine-2-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[(2S)-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl]-6-(2,2,3,3,3-pentafluoropropoxy)pyridine-2-carboxamide is CNC(=O)[C@H](CC(C)(C)C)NC(=O)c1ccc(C2CC2)c(OCC(F)(F)C(F)(F)F)n1.
What is the InChIKey of 5-cyclopropyl-N-[(2S)-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl]-6-(2,2,3,3,3-pentafluoropropoxy)pyridine-2-carboxamide?
The InChIKey is MNVJXLACEBDMRB-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26F5N3O3/c1-18(2,3)9-14(15(29)26-4)27-16(30)13-8-7-12(11-5-6-11)17(28-13)31-10-19(21,22)20(23,24)25/h7-8,11,14H,5-6,9-10H2,1-4H3,(H,26,29)(H,27,30)/t14-/m0/s1.
What are the key properties of 5-cyclopropyl-N-[(2S)-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl]-6-(2,2,3,3,3-pentafluoropropoxy)pyridine-2-carboxamide?
5-cyclopropyl-N-[(2S)-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl]-6-(2,2,3,3,3-pentafluoropropoxy)pyridine-2-carboxamide has a molecular weight of 451.44 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[(2S)-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl]-6-(2,2,3,3,3-pentafluoropropoxy)pyridine-2-carboxamide is sourced from PubChem (CID 86674789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).