3-(5-fluoropyrimidin-2-yl)-N-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]pyrrolidine-1-carboxamide

C18H14F2N6O3S — CID 153394094

IUPAC3-(5-fluoropyrimidin-2-yl)-N-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1nc(-c2ccc(F)s2)ccc1[N+](=O)[O-])N1CCC(c2ncc(F)cn2)C1
InChIInChI=1S/C18H14F2N6O3S/c19-11-7-21-16(22-8-11)10-5-6-25(9-10)18(27)24-17-13(26(28)29)2-1-12(23-17)14-3-4-15(20)30-14/h1-4,7-8,10H,5-6,9H2,(H,23,24,27)
InChIKeyZJLMEXAUYQKMPT-UHFFFAOYSA-N
MW432.41 g/mol
LogP3.81
Rot. Bonds4

About 3-(5-fluoropyrimidin-2-yl)-N-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]pyrrolidine-1-carboxamide

3-(5-fluoropyrimidin-2-yl)-N-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]pyrrolidine-1-carboxamide (PubChem CID 153394094) has the molecular formula C18H14F2N6O3S and a molecular weight of 432.41 g/mol. Its IUPAC name is 3-(5-fluoropyrimidin-2-yl)-N-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-(5-fluoropyrimidin-2-yl)-N-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]pyrrolidine-1-carboxamide
PubChem CID153394094
Molecular FormulaC18H14F2N6O3S
Molecular Weight432.41 g/mol
Exact Mass432.08
IUPAC Name3-(5-fluoropyrimidin-2-yl)-N-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1nc(-c2ccc(F)s2)ccc1[N+](=O)[O-])N1CCC(c2ncc(F)cn2)C1
InChIInChI=1S/C18H14F2N6O3S/c19-11-7-21-16(22-8-11)10-5-6-25(9-10)18(27)24-17-13(26(28)29)2-1-12(23-17)14-3-4-15(20)30-14/h1-4,7-8,10H,5-6,9H2,(H,23,24,27)
InChIKeyZJLMEXAUYQKMPT-UHFFFAOYSA-N
XLogP3.81
TPSA114.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
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 3-(5-fluoropyrimidin-2-yl)-N-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-(5-fluoropyrimidin-2-yl)-N-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]pyrrolidine-1-carboxamide (CID 153394094) is 3-(5-fluoropyrimidin-2-yl)-N-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-(5-fluoropyrimidin-2-yl)-N-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-(5-fluoropyrimidin-2-yl)-N-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]pyrrolidine-1-carboxamide is O=C(Nc1nc(-c2ccc(F)s2)ccc1[N+](=O)[O-])N1CCC(c2ncc(F)cn2)C1.
What is the InChIKey of 3-(5-fluoropyrimidin-2-yl)-N-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]pyrrolidine-1-carboxamide?
The InChIKey is ZJLMEXAUYQKMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N6O3S/c19-11-7-21-16(22-8-11)10-5-6-25(9-10)18(27)24-17-13(26(28)29)2-1-12(23-17)14-3-4-15(20)30-14/h1-4,7-8,10H,5-6,9H2,(H,23,24,27).
What are the key properties of 3-(5-fluoropyrimidin-2-yl)-N-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]pyrrolidine-1-carboxamide?
3-(5-fluoropyrimidin-2-yl)-N-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]pyrrolidine-1-carboxamide has a molecular weight of 432.41 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoropyrimidin-2-yl)-N-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 153394094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).