3-(4-fluorophenyl)-N-[3-fluoro-4-[[2-(propanoylamino)-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide

C28H25F2N5O5 — CID 164614631

IUPAC3-(4-fluorophenyl)-N-[3-fluoro-4-[[2-(propanoylamino)-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
SMILESCCC(=O)Nc1cc(Oc2ccc(NC(=O)c3cn(C(C)C)c(=O)n(-c4ccc(F)cc4)c3=O)cc2F)ccn1
InChIInChI=1S/C28H25F2N5O5/c1-4-25(36)33-24-14-20(11-12-31-24)40-23-10-7-18(13-22(23)30)32-26(37)21-15-34(16(2)3)28(39)35(27(21)38)19-8-5-17(29)6-9-19/h5-16H,4H2,1-3H3,(H,32,37)(H,31,33,36)
InChIKeyWCSALEKEFIMXKB-UHFFFAOYSA-N
MW549.53 g/mol
LogP4.65
Rot. Bonds8

About 3-(4-fluorophenyl)-N-[3-fluoro-4-[[2-(propanoylamino)-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide

3-(4-fluorophenyl)-N-[3-fluoro-4-[[2-(propanoylamino)-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 164614631) has the molecular formula C28H25F2N5O5 and a molecular weight of 549.53 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[3-fluoro-4-[[2-(propanoylamino)-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[3-fluoro-4-[[2-(propanoylamino)-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
PubChem CID164614631
Molecular FormulaC28H25F2N5O5
Molecular Weight549.53 g/mol
Exact Mass549.18
IUPAC Name3-(4-fluorophenyl)-N-[3-fluoro-4-[[2-(propanoylamino)-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
SMILESCCC(=O)Nc1cc(Oc2ccc(NC(=O)c3cn(C(C)C)c(=O)n(-c4ccc(F)cc4)c3=O)cc2F)ccn1
InChIInChI=1S/C28H25F2N5O5/c1-4-25(36)33-24-14-20(11-12-31-24)40-23-10-7-18(13-22(23)30)32-26(37)21-15-34(16(2)3)28(39)35(27(21)38)19-8-5-17(29)6-9-19/h5-16H,4H2,1-3H3,(H,32,37)(H,31,33,36)
InChIKeyWCSALEKEFIMXKB-UHFFFAOYSA-N
XLogP4.65
TPSA124.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.53
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[3-fluoro-4-[[2-(propanoylamino)-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[3-fluoro-4-[[2-(propanoylamino)-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide (CID 164614631) is 3-(4-fluorophenyl)-N-[3-fluoro-4-[[2-(propanoylamino)-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[3-fluoro-4-[[2-(propanoylamino)-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[3-fluoro-4-[[2-(propanoylamino)-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide is CCC(=O)Nc1cc(Oc2ccc(NC(=O)c3cn(C(C)C)c(=O)n(-c4ccc(F)cc4)c3=O)cc2F)ccn1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[3-fluoro-4-[[2-(propanoylamino)-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is WCSALEKEFIMXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N5O5/c1-4-25(36)33-24-14-20(11-12-31-24)40-23-10-7-18(13-22(23)30)32-26(37)21-15-34(16(2)3)28(39)35(27(21)38)19-8-5-17(29)6-9-19/h5-16H,4H2,1-3H3,(H,32,37)(H,31,33,36).
What are the key properties of 3-(4-fluorophenyl)-N-[3-fluoro-4-[[2-(propanoylamino)-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?
3-(4-fluorophenyl)-N-[3-fluoro-4-[[2-(propanoylamino)-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 549.53 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[3-fluoro-4-[[2-(propanoylamino)-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 164614631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).