N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-3-carboxamide

C19H11F4N5O4 — CID 3750844

IUPACN-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-3-carboxamide
SMILESO=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1)c1cccnc1
InChIInChI=1S/C19H11F4N5O4/c20-10-3-5-11(6-4-10)28-13-12(15(30)26-17(28)32)18(16(31)25-13,19(21,22)23)27-14(29)9-2-1-7-24-8-9/h1-8H,(H,25,31)(H,27,29)(H,26,30,32)
InChIKeyVLVQBCPQUOXMNL-UHFFFAOYSA-N
MW449.32 g/mol
LogP1.20
Rot. Bonds3

About N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-3-carboxamide

N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-3-carboxamide (PubChem CID 3750844) has the molecular formula C19H11F4N5O4 and a molecular weight of 449.32 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-3-carboxamide
PubChem CID3750844
Molecular FormulaC19H11F4N5O4
Molecular Weight449.32 g/mol
Exact Mass449.07
IUPAC NameN-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-3-carboxamide
SMILESO=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1)c1cccnc1
InChIInChI=1S/C19H11F4N5O4/c20-10-3-5-11(6-4-10)28-13-12(15(30)26-17(28)32)18(16(31)25-13,19(21,22)23)27-14(29)9-2-1-7-24-8-9/h1-8H,(H,25,31)(H,27,29)(H,26,30,32)
InChIKeyVLVQBCPQUOXMNL-UHFFFAOYSA-N
XLogP1.20
TPSA125.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.32
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-3-carboxamide?
The IUPAC name of N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-3-carboxamide (CID 3750844) is N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-3-carboxamide is O=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1)c1cccnc1.
What is the InChIKey of N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-3-carboxamide?
The InChIKey is VLVQBCPQUOXMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F4N5O4/c20-10-3-5-11(6-4-10)28-13-12(15(30)26-17(28)32)18(16(31)25-13,19(21,22)23)27-14(29)9-2-1-7-24-8-9/h1-8H,(H,25,31)(H,27,29)(H,26,30,32).
What are the key properties of N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-3-carboxamide?
N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-3-carboxamide has a molecular weight of 449.32 g/mol, XLogP of 1.20, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-3-carboxamide is sourced from PubChem (CID 3750844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).