(2S)-2-[(3S)-4,4-difluoro-3-(1-hydroxypyridin-1-ium-4-yl)piperidin-1-yl]-N-[1-[(2,3-difluorophenyl)methyl]imidazol-4-yl]propanamide

C23H24F4N5O2+ — CID 177113638

IUPAC(2S)-2-[(3S)-4,4-difluoro-3-(1-hydroxypyridin-1-ium-4-yl)piperidin-1-yl]-N-[1-[(2,3-difluorophenyl)methyl]imidazol-4-yl]propanamide
SMILESC[C@@H](C(=O)Nc1cn(Cc2cccc(F)c2F)cn1)N1CCC(F)(F)[C@@H](c2cc[n+](O)cc2)C1
InChIInChI=1S/C23H23F4N5O2/c1-15(31-10-7-23(26,27)18(12-31)16-5-8-32(34)9-6-16)22(33)29-20-13-30(14-28-20)11-17-3-2-4-19(24)21(17)25/h2-6,8-9,13-15,18H,7,10-12H2,1H3,(H-,29,33,34)/p+1/t15-,18+/m0/s1
InChIKeyQKVUCHCEWHTDKP-MAUKXSAKSA-O
MW478.47 g/mol
LogP3.19
Rot. Bonds6

About (2S)-2-[(3S)-4,4-difluoro-3-(1-hydroxypyridin-1-ium-4-yl)piperidin-1-yl]-N-[1-[(2,3-difluorophenyl)methyl]imidazol-4-yl]propanamide

(2S)-2-[(3S)-4,4-difluoro-3-(1-hydroxypyridin-1-ium-4-yl)piperidin-1-yl]-N-[1-[(2,3-difluorophenyl)methyl]imidazol-4-yl]propanamide (PubChem CID 177113638) has the molecular formula C23H24F4N5O2+ and a molecular weight of 478.47 g/mol. Its IUPAC name is (2S)-2-[(3S)-4,4-difluoro-3-(1-hydroxypyridin-1-ium-4-yl)piperidin-1-yl]-N-[1-[(2,3-difluorophenyl)methyl]imidazol-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(3S)-4,4-difluoro-3-(1-hydroxypyridin-1-ium-4-yl)piperidin-1-yl]-N-[1-[(2,3-difluorophenyl)methyl]imidazol-4-yl]propanamide
PubChem CID177113638
Molecular FormulaC23H24F4N5O2+
Molecular Weight478.47 g/mol
Exact Mass478.19
IUPAC Name(2S)-2-[(3S)-4,4-difluoro-3-(1-hydroxypyridin-1-ium-4-yl)piperidin-1-yl]-N-[1-[(2,3-difluorophenyl)methyl]imidazol-4-yl]propanamide
SMILESC[C@@H](C(=O)Nc1cn(Cc2cccc(F)c2F)cn1)N1CCC(F)(F)[C@@H](c2cc[n+](O)cc2)C1
InChIInChI=1S/C23H23F4N5O2/c1-15(31-10-7-23(26,27)18(12-31)16-5-8-32(34)9-6-16)22(33)29-20-13-30(14-28-20)11-17-3-2-4-19(24)21(17)25/h2-6,8-9,13-15,18H,7,10-12H2,1H3,(H-,29,33,34)/p+1/t15-,18+/m0/s1
InChIKeyQKVUCHCEWHTDKP-MAUKXSAKSA-O
XLogP3.19
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(2,6-difluorophenoxy)pyrazin-2-yl]-2-[(3S)-4,4-difluoro-3-pyridin-4-ylpiperidin-1-yl]propanamide
CID 174231045
2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,3,4-trifluorophenoxy)pyrazin-2-yl]propanamide
CID 174231024
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
(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)pyrazin-2-yl]-2-[(3S)-4,4-difluoro-3-pyridin-4-ylpiperidin-1-yl]propanamide
CID 174230836
(2S)-N-[(5R)-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-2-[(8S)-8-(1-hydroxypyridin-1-ium-4-yl)-6-azaspiro[2.5]octan-6-yl]propanamide
CID 177113688
2-[(3S)-4,4-difluoro-3-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide
CID 174230807
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
2-[(3S)-4,4-difluoro-3-pyridin-4-ylpiperidin-1-yl]-N-[5-[4-fluoro-2-(hydroxymethyl)phenoxy]-2-pyridinyl]propanamide
CID 175468311
(2S)-2-[4,4-difluoro-3-[5-(hydroxymethyl)-6-oxo-1-(1,2,2-trifluoroethyl)-3-pyridinyl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide
CID 175468583
(2S)-2-[(3S)-4,4-difluoro-3-pyridin-4-ylpiperidin-1-yl]-N-[5-(2,4,5-trifluorophenoxy)-2-pyridinyl]propanamide
CID 174231180
2-[(3S)-3-[5-(aminomethyl)-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide
CID 174231184

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-4,4-difluoro-3-(1-hydroxypyridin-1-ium-4-yl)piperidin-1-yl]-N-[1-[(2,3-difluorophenyl)methyl]imidazol-4-yl]propanamide?
The IUPAC name of (2S)-2-[(3S)-4,4-difluoro-3-(1-hydroxypyridin-1-ium-4-yl)piperidin-1-yl]-N-[1-[(2,3-difluorophenyl)methyl]imidazol-4-yl]propanamide (CID 177113638) is (2S)-2-[(3S)-4,4-difluoro-3-(1-hydroxypyridin-1-ium-4-yl)piperidin-1-yl]-N-[1-[(2,3-difluorophenyl)methyl]imidazol-4-yl]propanamide.
What is the SMILES notation for (2S)-2-[(3S)-4,4-difluoro-3-(1-hydroxypyridin-1-ium-4-yl)piperidin-1-yl]-N-[1-[(2,3-difluorophenyl)methyl]imidazol-4-yl]propanamide?
The canonical SMILES for (2S)-2-[(3S)-4,4-difluoro-3-(1-hydroxypyridin-1-ium-4-yl)piperidin-1-yl]-N-[1-[(2,3-difluorophenyl)methyl]imidazol-4-yl]propanamide is C[C@@H](C(=O)Nc1cn(Cc2cccc(F)c2F)cn1)N1CCC(F)(F)[C@@H](c2cc[n+](O)cc2)C1.
What is the InChIKey of (2S)-2-[(3S)-4,4-difluoro-3-(1-hydroxypyridin-1-ium-4-yl)piperidin-1-yl]-N-[1-[(2,3-difluorophenyl)methyl]imidazol-4-yl]propanamide?
The InChIKey is QKVUCHCEWHTDKP-MAUKXSAKSA-O. The full InChI is InChI=1S/C23H23F4N5O2/c1-15(31-10-7-23(26,27)18(12-31)16-5-8-32(34)9-6-16)22(33)29-20-13-30(14-28-20)11-17-3-2-4-19(24)21(17)25/h2-6,8-9,13-15,18H,7,10-12H2,1H3,(H-,29,33,34)/p+1/t15-,18+/m0/s1.
What are the key properties of (2S)-2-[(3S)-4,4-difluoro-3-(1-hydroxypyridin-1-ium-4-yl)piperidin-1-yl]-N-[1-[(2,3-difluorophenyl)methyl]imidazol-4-yl]propanamide?
(2S)-2-[(3S)-4,4-difluoro-3-(1-hydroxypyridin-1-ium-4-yl)piperidin-1-yl]-N-[1-[(2,3-difluorophenyl)methyl]imidazol-4-yl]propanamide has a molecular weight of 478.47 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-4,4-difluoro-3-(1-hydroxypyridin-1-ium-4-yl)piperidin-1-yl]-N-[1-[(2,3-difluorophenyl)methyl]imidazol-4-yl]propanamide is sourced from PubChem (CID 177113638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).