5-[6-[(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione

C20H16F5N5O3 — CID 170709438

IUPAC5-[6-[(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione
SMILESCc1nc(-c2c[nH]c(=O)[nH]c2=O)cc(N2C[C@H](Oc3ccc(F)c(C(F)F)c3)C(F)(F)C2)n1
InChIInChI=1S/C20H16F5N5O3/c1-9-27-14(12-6-26-19(32)29-18(12)31)5-16(28-9)30-7-15(20(24,25)8-30)33-10-2-3-13(21)11(4-10)17(22)23/h2-6,15,17H,7-8H2,1H3,(H2,26,29,31,32)/t15-/m0/s1
InChIKeyONBTULRCBLSNMC-HNNXBMFYSA-N
MW469.37 g/mol
LogP2.81
Rot. Bonds5

About 5-[6-[(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione

5-[6-[(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione (PubChem CID 170709438) has the molecular formula C20H16F5N5O3 and a molecular weight of 469.37 g/mol. Its IUPAC name is 5-[6-[(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[6-[(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione
PubChem CID170709438
Molecular FormulaC20H16F5N5O3
Molecular Weight469.37 g/mol
Exact Mass469.12
IUPAC Name5-[6-[(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione
SMILESCc1nc(-c2c[nH]c(=O)[nH]c2=O)cc(N2C[C@H](Oc3ccc(F)c(C(F)F)c3)C(F)(F)C2)n1
InChIInChI=1S/C20H16F5N5O3/c1-9-27-14(12-6-26-19(32)29-18(12)31)5-16(28-9)30-7-15(20(24,25)8-30)33-10-2-3-13(21)11(4-10)17(22)23/h2-6,15,17H,7-8H2,1H3,(H2,26,29,31,32)/t15-/m0/s1
InChIKeyONBTULRCBLSNMC-HNNXBMFYSA-N
XLogP2.81
TPSA103.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[6-[3,3-difluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione
CID 174308026
5-[8-[3,3-difluoro-4-(4-methylphenoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
CID 157033889
(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidine-1-carboxylic acid
CID 176656748
(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoro-1-propan-2-ylpyrrolidine
CID 157032685
4-[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxy-2-(trifluoromethoxy)benzonitrile
CID 157034255
[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl] carbamate
CID 168861798
5-[8-[4-(2,2-difluoroethoxy)-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
CID 157033928
5-[8-(3,3-difluoro-4-methylpyrrolidin-1-yl)-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
CID 174188354
6-[1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxypyridine-3-carbonitrile
CID 157034403
6-[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxypyridine-3-carbonitrile
CID 157034001
5-[4-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-7-fluoropyrazolo[4,3-c]pyridin-2-yl]-1H-pyrimidine-2,4-dione
CID 170606803
tris[3-[5-[8-[(4S)-3,3-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-2,4-dioxopyrimidin-1-yl]-2,2,4,4-tetramethylpentan-3-yl] phosphate
CID 172551337

Frequently Asked Questions

What is the IUPAC name of 5-[6-[(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[6-[(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione (CID 170709438) is 5-[6-[(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[6-[(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[6-[(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione is Cc1nc(-c2c[nH]c(=O)[nH]c2=O)cc(N2C[C@H](Oc3ccc(F)c(C(F)F)c3)C(F)(F)C2)n1.
What is the InChIKey of 5-[6-[(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is ONBTULRCBLSNMC-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H16F5N5O3/c1-9-27-14(12-6-26-19(32)29-18(12)31)5-16(28-9)30-7-15(20(24,25)8-30)33-10-2-3-13(21)11(4-10)17(22)23/h2-6,15,17H,7-8H2,1H3,(H2,26,29,31,32)/t15-/m0/s1.
What are the key properties of 5-[6-[(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione?
5-[6-[(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 469.37 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 170709438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).