(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

C24H22F2N4O3 — CID 175770265

IUPAC(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
SMILESO=C(Nc1ccc(Oc2ncc(F)cc2F)cn1)[C@@H]1C[C@]12CCC[C@@H](c1cc[n+]([O-])cc1)C2
InChIInChI=1S/C24H22F2N4O3/c25-17-10-20(26)23(28-13-17)33-18-3-4-21(27-14-18)29-22(31)19-12-24(19)7-1-2-16(11-24)15-5-8-30(32)9-6-15/h3-6,8-10,13-14,16,19H,1-2,7,11-12H2,(H,27,29,31)/t16-,19+,24-/m1/s1
InChIKeyFISCOQFENKZMRD-LNZPYGSCSA-N
MW452.46 g/mol
LogP4.48
Rot. Bonds5

About (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

(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 (PubChem CID 175770265) has the molecular formula C24H22F2N4O3 and a molecular weight of 452.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175770265
Molecular FormulaC24H22F2N4O3
Molecular Weight452.46 g/mol
Exact Mass452.17
IUPAC Name(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
SMILESO=C(Nc1ccc(Oc2ncc(F)cc2F)cn1)[C@@H]1C[C@]12CCC[C@@H](c1cc[n+]([O-])cc1)C2
InChIInChI=1S/C24H22F2N4O3/c25-17-10-20(26)23(28-13-17)33-18-3-4-21(27-14-18)29-22(31)19-12-24(19)7-1-2-16(11-24)15-5-8-30(32)9-6-15/h3-6,8-10,13-14,16,19H,1-2,7,11-12H2,(H,27,29,31)/t16-,19+,24-/m1/s1
InChIKeyFISCOQFENKZMRD-LNZPYGSCSA-N
XLogP4.48
TPSA91.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 54.48
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'}

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
6-(4-cyclohexylphenoxy)-5-fluoropyridine-3-carboxylic acid
CID 135313098
N-benzyl-2-(4-cyclopentylphenoxy)-5-fluoropyridine-3-carboxamide
CID 141112093
(2S)-N-(5-chloro-2-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide
CID 155019173
(3S)-N-[5-(4-fluorophenoxy)-2-pyridinyl]oxolane-3-carboxamide
CID 95594016
4-[[[2-(4-cyclopentylphenoxy)-5-fluoropyridine-3-carbonyl]amino]methyl]benzoic acid
CID 69047562
N-[5-(2,4-difluorophenoxy)-2-pyridinyl]-2-[(1S,3R)-3-(6-oxo-1H-pyridin-3-yl)cyclohexyl]propanamide
CID 164734588
(2S)-N-(5-chloro-2-pyridinyl)-2-[(3S)-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]propanamide
CID 164734825
6-(4-cyclopropylphenoxy)-5-fluoropyridine-3-carboxamide
CID 146305985
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Nc1ccc(Oc2ncc(F)cc2F)cn1)[C@@H]1C[C@]12CCC[C@@H](c1cc[n+]([O-])cc1)C2.
What is the InChIKey of (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?
The InChIKey is FISCOQFENKZMRD-LNZPYGSCSA-N. The full InChI is InChI=1S/C24H22F2N4O3/c25-17-10-20(26)23(28-13-17)33-18-3-4-21(27-14-18)29-22(31)19-12-24(19)7-1-2-16(11-24)15-5-8-30(32)9-6-15/h3-6,8-10,13-14,16,19H,1-2,7,11-12H2,(H,27,29,31)/t16-,19+,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 452.46 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175770265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).