2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone

C23H20F2N4O3 — CID 161187171

IUPAC2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-])N1CCC(Cc2cccnc2)C1
InChIInChI=1S/C23H20F2N4O3/c24-17-3-4-18(19(25)11-17)20-5-6-22(29(31)32)21(27-20)12-23(30)28-9-7-16(14-28)10-15-2-1-8-26-13-15/h1-6,8,11,13,16H,7,9-10,12,14H2
InChIKeyUYUYJOXQDHHQQZ-UHFFFAOYSA-N
MW438.43 g/mol
LogP3.96
Rot. Bonds6

About 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone

2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone (PubChem CID 161187171) has the molecular formula C23H20F2N4O3 and a molecular weight of 438.43 g/mol. Its IUPAC name is 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone
PubChem CID161187171
Molecular FormulaC23H20F2N4O3
Molecular Weight438.43 g/mol
Exact Mass438.15
IUPAC Name2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-])N1CCC(Cc2cccnc2)C1
InChIInChI=1S/C23H20F2N4O3/c24-17-3-4-18(19(25)11-17)20-5-6-22(29(31)32)21(27-20)12-23(30)28-9-7-16(14-28)10-15-2-1-8-26-13-15/h1-6,8,11,13,16H,7,9-10,12,14H2
InChIKeyUYUYJOXQDHHQQZ-UHFFFAOYSA-N
XLogP3.96
TPSA89.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3,5-bis(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-(5-pyrrolidin-3-yl-2-pyridinyl)prop-2-ynyl]acetamide
CID 168273572
US11866430, Example 3
CID 150897870
(3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-pyridin-3-ylpyrrolidine-3-carboxamide
CID 134808798
(3S)-1-[(3,4-difluorophenyl)methyl]-N-[6-(1H-pyrrol-2-yl)-3-pyridinyl]piperidine-3-carboxamide
CID 162674155
3-{4-[2-(3-Fluorophenyl)acetyl]piperazin-1-YL}-1-[(pyridin-3-YL)methyl]pyrrolidin-2-one
CID 91925971
3-{4-[2-(4-Fluorophenyl)acetyl]piperazin-1-YL}-1-[(pyridin-3-YL)methyl]pyrrolidin-2-one
CID 91925975
3-{4-[2-(2-Fluorophenyl)acetyl]piperazin-1-YL}-1-[(pyridin-3-YL)methyl]pyrrolidin-2-one
CID 91925976
6-(2-Phenylacetyl)-2-pyridin-3-yl-2,6-diazaspiro[4.5]decan-3-one
CID 118743512
3-(2,5-difluorophenyl)-5-[(3S)-3-fluoropyrrolidin-1-yl]-N-(6-propan-2-yl-3-pyridinyl)pyridine-4-carboxamide
CID 155557550
2-(4-Fluorophenyl)-2-(3-nitropyridin-2-yl)-1-(pyridin-4-yl)ethanone
CID 11727453
1-([2,4'-Bipyridin]-5-yl)-4-(3,4-difluorophenyl)piperidin-2-one
CID 176344477
(3,3-Difluoropyrrolidin-1-yl)-[1-(4-pyridin-2-ylpyridin-3-yl)piperidin-4-yl]methanone
CID 118450693

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone (CID 161187171) is 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone is O=C(Cc1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-])N1CCC(Cc2cccnc2)C1.
What is the InChIKey of 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is UYUYJOXQDHHQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O3/c24-17-3-4-18(19(25)11-17)20-5-6-22(29(31)32)21(27-20)12-23(30)28-9-7-16(14-28)10-15-2-1-8-26-13-15/h1-6,8,11,13,16H,7,9-10,12,14H2.
What are the key properties of 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone?
2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 438.43 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 161187171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).