2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone

C19H16FN5O3S — CID 158602852

IUPAC2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone
SMILESO=C(Cc1nc(-c2ccc(F)s2)ccc1[N+](=O)[O-])N1CCC(c2ncccn2)C1
InChIInChI=1S/C19H16FN5O3S/c20-17-5-4-16(29-17)13-2-3-15(25(27)28)14(23-13)10-18(26)24-9-6-12(11-24)19-21-7-1-8-22-19/h1-5,7-8,12H,6,9-11H2
InChIKeyHYXMRHPDEGMVOK-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.21
Rot. Bonds5

About 2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone

2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone (PubChem CID 158602852) has the molecular formula C19H16FN5O3S and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone
PubChem CID158602852
Molecular FormulaC19H16FN5O3S
Molecular Weight413.43 g/mol
Exact Mass413.10
IUPAC Name2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone
SMILESO=C(Cc1nc(-c2ccc(F)s2)ccc1[N+](=O)[O-])N1CCC(c2ncccn2)C1
InChIInChI=1S/C19H16FN5O3S/c20-17-5-4-16(29-17)13-2-3-15(25(27)28)14(23-13)10-18(26)24-9-6-12(11-24)19-21-7-1-8-22-19/h1-5,7-8,12H,6,9-11H2
InChIKeyHYXMRHPDEGMVOK-UHFFFAOYSA-N
XLogP3.21
TPSA102.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone (CID 158602852) is 2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone is O=C(Cc1nc(-c2ccc(F)s2)ccc1[N+](=O)[O-])N1CCC(c2ncccn2)C1.
What is the InChIKey of 2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone?
The InChIKey is HYXMRHPDEGMVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O3S/c20-17-5-4-16(29-17)13-2-3-15(25(27)28)14(23-13)10-18(26)24-9-6-12(11-24)19-21-7-1-8-22-19/h1-5,7-8,12H,6,9-11H2.
What are the key properties of 2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone?
2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone has a molecular weight of 413.43 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 158602852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).