6-fluoro-3-hydroxy-7-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione

C18H14F4N4O3 — CID 22633025

IUPAC6-fluoro-3-hydroxy-7-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESO=c1c2cc(F)c(N3CCCC3)nc2n(-c2cccc(C(F)(F)F)c2)c(=O)n1O
InChIInChI=1S/C18H14F4N4O3/c19-13-9-12-14(23-15(13)24-6-1-2-7-24)25(17(28)26(29)16(12)27)11-5-3-4-10(8-11)18(20,21)22/h3-5,8-9,29H,1-2,6-7H2
InChIKeyKQYXNRRVEOTZAM-UHFFFAOYSA-N
MW410.33 g/mol
LogP2.54
Rot. Bonds2

About 6-fluoro-3-hydroxy-7-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione

6-fluoro-3-hydroxy-7-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 22633025) has the molecular formula C18H14F4N4O3 and a molecular weight of 410.33 g/mol. Its IUPAC name is 6-fluoro-3-hydroxy-7-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-fluoro-3-hydroxy-7-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID22633025
Molecular FormulaC18H14F4N4O3
Molecular Weight410.33 g/mol
Exact Mass410.10
IUPAC Name6-fluoro-3-hydroxy-7-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESO=c1c2cc(F)c(N3CCCC3)nc2n(-c2cccc(C(F)(F)F)c2)c(=O)n1O
InChIInChI=1S/C18H14F4N4O3/c19-13-9-12-14(23-15(13)24-6-1-2-7-24)25(17(28)26(29)16(12)27)11-5-3-4-10(8-11)18(20,21)22/h3-5,8-9,29H,1-2,6-7H2
InChIKeyKQYXNRRVEOTZAM-UHFFFAOYSA-N
XLogP2.54
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[3,5-difluoro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 70001899
6-(2,4-difluorophenyl)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]quinazoline-2,4-dione
CID 171392025
1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021
1,3-bis[3-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-one
CID 11362239
2,4-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,2,4-triazine-3,5-dione
CID 58269761
8-chloro-1,3-dimethyl-7-[3-(trifluoromethyl)phenyl]purine-2,6-dione
CID 57498908
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 2431978
4-pyrrolidin-1-yl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 122282293
1-[3-(trifluoromethyl)phenyl]-1,8-naphthyridin-4-one
CID 142666921
4-bromo-2-methyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one
CID 133302857
5-methyl-N-(2-piperidin-1-yl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55977893
4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxylic acid
CID 3441244

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-hydroxy-7-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-fluoro-3-hydroxy-7-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione (CID 22633025) is 6-fluoro-3-hydroxy-7-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-fluoro-3-hydroxy-7-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-fluoro-3-hydroxy-7-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione is O=c1c2cc(F)c(N3CCCC3)nc2n(-c2cccc(C(F)(F)F)c2)c(=O)n1O.
What is the InChIKey of 6-fluoro-3-hydroxy-7-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is KQYXNRRVEOTZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N4O3/c19-13-9-12-14(23-15(13)24-6-1-2-7-24)25(17(28)26(29)16(12)27)11-5-3-4-10(8-11)18(20,21)22/h3-5,8-9,29H,1-2,6-7H2.
What are the key properties of 6-fluoro-3-hydroxy-7-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?
6-fluoro-3-hydroxy-7-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 410.33 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-hydroxy-7-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 22633025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).