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

C24H22F4N4O3 — CID 174230901

IUPAC2-[(1S,3R)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)cyclohexyl]-N-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-pyridinyl]propanamide
SMILESCC(C(=O)Nc1ccc(Oc2ncc(F)cc2F)cn1)[C@H]1CCC(F)(F)[C@@H](c2cc[n+]([O-])cc2)C1
InChIInChI=1S/C24H22F4N4O3/c1-14(16-4-7-24(27,28)19(10-16)15-5-8-32(34)9-6-15)22(33)31-21-3-2-18(13-29-21)35-23-20(26)11-17(25)12-30-23/h2-3,5-6,8-9,11-14,16,19H,4,7,10H2,1H3,(H,29,31,33)/t14?,16-,19+/m0/s1
InChIKeyQOBHNMBCWGUTSQ-WHJCRDCLSA-N
MW490.46 g/mol
LogP4.97
Rot. Bonds6

About 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

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 (PubChem CID 174230901) has the molecular formula C24H22F4N4O3 and a molecular weight of 490.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(1S,3R)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)cyclohexyl]-N-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-pyridinyl]propanamide
PubChem CID174230901
Molecular FormulaC24H22F4N4O3
Molecular Weight490.46 g/mol
Exact Mass490.16
IUPAC Name2-[(1S,3R)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)cyclohexyl]-N-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-pyridinyl]propanamide
SMILESCC(C(=O)Nc1ccc(Oc2ncc(F)cc2F)cn1)[C@H]1CCC(F)(F)[C@@H](c2cc[n+]([O-])cc2)C1
InChIInChI=1S/C24H22F4N4O3/c1-14(16-4-7-24(27,28)19(10-16)15-5-8-32(34)9-6-15)22(33)31-21-3-2-18(13-29-21)35-23-20(26)11-17(25)12-30-23/h2-3,5-6,8-9,11-14,16,19H,4,7,10H2,1H3,(H,29,31,33)/t14?,16-,19+/m0/s1
InChIKeyQOBHNMBCWGUTSQ-WHJCRDCLSA-N
XLogP4.97
TPSA91.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 54.97
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

(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
(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
(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
N-[5-(2,4-difluorophenoxy)-2-pyridinyl]-2-[(1S,3R)-3-(6-oxo-1H-pyridin-3-yl)cyclohexyl]propanamide
CID 164734588
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
(2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide
CID 163237982
(2S)-2-[(3S)-4,4-difluoro-3-pyridin-4-ylpiperidin-1-yl]-N-[5-(2,4,5-trifluorophenoxy)-2-pyridinyl]propanamide
CID 174231180
4-[(3S)-1-[(2S)-1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]pyridine-2-carboxamide
CID 164734918
2-(4,4-difluoro-3-prop-1-en-2-ylpiperidin-1-yl)-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide
CID 163238267
2-[(3S)-4,4-difluoro-3-pyridin-4-ylpiperidin-1-yl]-N-[5-[4-fluoro-2-(hydroxymethyl)phenoxy]-2-pyridinyl]propanamide
CID 175468311
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C(=O)Nc1ccc(Oc2ncc(F)cc2F)cn1)[C@H]1CCC(F)(F)[C@@H](c2cc[n+]([O-])cc2)C1.
What is the InChIKey of 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?
The InChIKey is QOBHNMBCWGUTSQ-WHJCRDCLSA-N. The full InChI is InChI=1S/C24H22F4N4O3/c1-14(16-4-7-24(27,28)19(10-16)15-5-8-32(34)9-6-15)22(33)31-21-3-2-18(13-29-21)35-23-20(26)11-17(25)12-30-23/h2-3,5-6,8-9,11-14,16,19H,4,7,10H2,1H3,(H,29,31,33)/t14?,16-,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 490.46 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174230901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).