1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]-2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]ethanone

C19H15F2N5O3S — CID 159828706

IUPAC1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]-2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]ethanone
SMILESO=C(Cc1nc(-c2ccc(F)s2)ccc1[N+](=O)[O-])N1CCC(c2ncc(F)cn2)C1
InChIInChI=1S/C19H15F2N5O3S/c20-12-8-22-19(23-9-12)11-5-6-25(10-11)18(27)7-14-15(26(28)29)2-1-13(24-14)16-3-4-17(21)30-16/h1-4,8-9,11H,5-7,10H2
InChIKeyMPLLQJFPXZBKPE-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.35
Rot. Bonds5

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

1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]-2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]ethanone (PubChem CID 159828706) has the molecular formula C19H15F2N5O3S and a molecular weight of 431.42 g/mol. Its IUPAC name is 1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]-2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]-2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]ethanone
PubChem CID159828706
Molecular FormulaC19H15F2N5O3S
Molecular Weight431.42 g/mol
Exact Mass431.09
IUPAC Name1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]-2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]ethanone
SMILESO=C(Cc1nc(-c2ccc(F)s2)ccc1[N+](=O)[O-])N1CCC(c2ncc(F)cn2)C1
InChIInChI=1S/C19H15F2N5O3S/c20-12-8-22-19(23-9-12)11-5-6-25(10-11)18(27)7-14-15(26(28)29)2-1-13(24-14)16-3-4-17(21)30-16/h1-4,8-9,11H,5-7,10H2
InChIKeyMPLLQJFPXZBKPE-UHFFFAOYSA-N
XLogP3.35
TPSA102.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.35
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 1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]-2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]ethanone?
The IUPAC name of 1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]-2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]ethanone (CID 159828706) is 1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]-2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]-2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]ethanone?
The canonical SMILES for 1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]-2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]ethanone is O=C(Cc1nc(-c2ccc(F)s2)ccc1[N+](=O)[O-])N1CCC(c2ncc(F)cn2)C1.
What is the InChIKey of 1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]-2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]ethanone?
The InChIKey is MPLLQJFPXZBKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N5O3S/c20-12-8-22-19(23-9-12)11-5-6-25(10-11)18(27)7-14-15(26(28)29)2-1-13(24-14)16-3-4-17(21)30-16/h1-4,8-9,11H,5-7,10H2.
What are the key properties of 1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]-2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]ethanone?
1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]-2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]ethanone has a molecular weight of 431.42 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]-2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]ethanone is sourced from PubChem (CID 159828706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).