(2R)-N-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-pyridinyl]-2-[(1S,3R)-3-(1-oxidopyridin-1-ium-4-yl)cyclohexyl]propanamide

C24H24F2N4O3 — CID 164734832

IUPAC(2R)-N-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-pyridinyl]-2-[(1S,3R)-3-(1-oxidopyridin-1-ium-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Oc2ncc(F)cc2F)cn1)[C@H]1CCC[C@@H](c2cc[n+]([O-])cc2)C1
InChIInChI=1S/C24H24F2N4O3/c1-15(17-3-2-4-18(11-17)16-7-9-30(32)10-8-16)23(31)29-22-6-5-20(14-27-22)33-24-21(26)12-19(25)13-28-24/h5-10,12-15,17-18H,2-4,11H2,1H3,(H,27,29,31)/t15-,17+,18-/m1/s1
InChIKeyGMHCDENYPKGSTC-BPQIPLTHSA-N
MW454.48 g/mol
LogP4.73
Rot. Bonds6

About (2R)-N-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-pyridinyl]-2-[(1S,3R)-3-(1-oxidopyridin-1-ium-4-yl)cyclohexyl]propanamide

(2R)-N-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-pyridinyl]-2-[(1S,3R)-3-(1-oxidopyridin-1-ium-4-yl)cyclohexyl]propanamide (PubChem CID 164734832) has the molecular formula C24H24F2N4O3 and a molecular weight of 454.48 g/mol. Its IUPAC name is (2R)-N-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-pyridinyl]-2-[(1S,3R)-3-(1-oxidopyridin-1-ium-4-yl)cyclohexyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-pyridinyl]-2-[(1S,3R)-3-(1-oxidopyridin-1-ium-4-yl)cyclohexyl]propanamide
PubChem CID164734832
Molecular FormulaC24H24F2N4O3
Molecular Weight454.48 g/mol
Exact Mass454.18
IUPAC Name(2R)-N-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-pyridinyl]-2-[(1S,3R)-3-(1-oxidopyridin-1-ium-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Oc2ncc(F)cc2F)cn1)[C@H]1CCC[C@@H](c2cc[n+]([O-])cc2)C1
InChIInChI=1S/C24H24F2N4O3/c1-15(17-3-2-4-18(11-17)16-7-9-30(32)10-8-16)23(31)29-22-6-5-20(14-27-22)33-24-21(26)12-19(25)13-28-24/h5-10,12-15,17-18H,2-4,11H2,1H3,(H,27,29,31)/t15-,17+,18-/m1/s1
InChIKeyGMHCDENYPKGSTC-BPQIPLTHSA-N
XLogP4.73
TPSA91.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1S,3R)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)cyclohexyl]-N-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-pyridinyl]propanamide
CID 174230901
(2R,3R,7R)-N-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-pyridinyl]-7-(1-oxidopyridin-1-ium-4-yl)spiro[2.5]octane-2-carboxamide
CID 175770265
N-[5-(2,4-difluorophenoxy)-2-pyridinyl]-2-[(1S,3R)-3-(6-oxo-1H-pyridin-3-yl)cyclohexyl]propanamide
CID 164734588
(2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide
CID 164734840
(2S)-N-(5-chloro-2-pyridinyl)-2-[(3S)-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]propanamide
CID 164734825
(2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide
CID 163237982
4-[4-[1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]morpholin-2-yl]-1-oxidopyridin-1-ium-2-carboxamide
CID 175724284
(2S)-2-[(3S)-3-(5-ethylsulfonyl-6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide;(2R)-2-[(3R)-3-(5-ethylsulfonyl-6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide
CID 165089791
(2R)-N-[5-(4-fluorophenoxy)-2-pyridinyl]-2-(4-fluorophenyl)propanamide
CID 167906425
(2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 141423376
bis((2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)pyrazin-2-yl]propanamide);dihydrochloride
CID 165054488
2-[4,4-difluoro-3-[2-(hydroxymethyl)-1-oxidopyridin-1-ium-4-yl]piperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide
CID 174231012

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-pyridinyl]-2-[(1S,3R)-3-(1-oxidopyridin-1-ium-4-yl)cyclohexyl]propanamide?
The IUPAC name of (2R)-N-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-pyridinyl]-2-[(1S,3R)-3-(1-oxidopyridin-1-ium-4-yl)cyclohexyl]propanamide (CID 164734832) is (2R)-N-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-pyridinyl]-2-[(1S,3R)-3-(1-oxidopyridin-1-ium-4-yl)cyclohexyl]propanamide.
What is the SMILES notation for (2R)-N-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-pyridinyl]-2-[(1S,3R)-3-(1-oxidopyridin-1-ium-4-yl)cyclohexyl]propanamide?
The canonical SMILES for (2R)-N-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-pyridinyl]-2-[(1S,3R)-3-(1-oxidopyridin-1-ium-4-yl)cyclohexyl]propanamide is C[C@@H](C(=O)Nc1ccc(Oc2ncc(F)cc2F)cn1)[C@H]1CCC[C@@H](c2cc[n+]([O-])cc2)C1.
What is the InChIKey of (2R)-N-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-pyridinyl]-2-[(1S,3R)-3-(1-oxidopyridin-1-ium-4-yl)cyclohexyl]propanamide?
The InChIKey is GMHCDENYPKGSTC-BPQIPLTHSA-N. The full InChI is InChI=1S/C24H24F2N4O3/c1-15(17-3-2-4-18(11-17)16-7-9-30(32)10-8-16)23(31)29-22-6-5-20(14-27-22)33-24-21(26)12-19(25)13-28-24/h5-10,12-15,17-18H,2-4,11H2,1H3,(H,27,29,31)/t15-,17+,18-/m1/s1.
What are the key properties of (2R)-N-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-pyridinyl]-2-[(1S,3R)-3-(1-oxidopyridin-1-ium-4-yl)cyclohexyl]propanamide?
(2R)-N-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-pyridinyl]-2-[(1S,3R)-3-(1-oxidopyridin-1-ium-4-yl)cyclohexyl]propanamide has a molecular weight of 454.48 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-pyridinyl]-2-[(1S,3R)-3-(1-oxidopyridin-1-ium-4-yl)cyclohexyl]propanamide is sourced from PubChem (CID 164734832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).