5-[3-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-3-propan-2-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine-2,4-dione

C28H26F4N4O6S — CID 149466536

IUPAC5-[3-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-3-propan-2-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine-2,4-dione
SMILESCC(C)n1c(=O)c(CCC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3cc(F)ccc3o2)cn(-c2ccc(C(F)(F)F)nc2)c1=O
InChIInChI=1S/C28H26F4N4O6S/c1-16(2)36-26(38)17(15-34(27(36)39)20-7-10-24(33-14-20)28(30,31)32)5-8-22(37)21-4-3-11-35(21)43(40,41)25-13-18-12-19(29)6-9-23(18)42-25/h6-7,9-10,12-16,21H,3-5,8,11H2,1-2H3/t21-/m0/s1
InChIKeyZANIWXDCYICRID-NRFANRHFSA-N
MW622.60 g/mol
LogP4.23
Rot. Bonds8

About 5-[3-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-3-propan-2-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine-2,4-dione

5-[3-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-3-propan-2-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine-2,4-dione (PubChem CID 149466536) has the molecular formula C28H26F4N4O6S and a molecular weight of 622.60 g/mol. Its IUPAC name is 5-[3-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-3-propan-2-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[3-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-3-propan-2-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine-2,4-dione
PubChem CID149466536
Molecular FormulaC28H26F4N4O6S
Molecular Weight622.60 g/mol
Exact Mass622.15
IUPAC Name5-[3-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-3-propan-2-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine-2,4-dione
SMILESCC(C)n1c(=O)c(CCC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3cc(F)ccc3o2)cn(-c2ccc(C(F)(F)F)nc2)c1=O
InChIInChI=1S/C28H26F4N4O6S/c1-16(2)36-26(38)17(15-34(27(36)39)20-7-10-24(33-14-20)28(30,31)32)5-8-22(37)21-4-3-11-35(21)43(40,41)25-13-18-12-19(29)6-9-23(18)42-25/h6-7,9-10,12-16,21H,3-5,8,11H2,1-2H3/t21-/m0/s1
InChIKeyZANIWXDCYICRID-NRFANRHFSA-N
XLogP4.23
TPSA124.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.60
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-3-propan-2-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine-2,4-dione?
The IUPAC name of 5-[3-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-3-propan-2-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine-2,4-dione (CID 149466536) is 5-[3-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-3-propan-2-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[3-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-3-propan-2-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-[3-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-3-propan-2-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine-2,4-dione is CC(C)n1c(=O)c(CCC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3cc(F)ccc3o2)cn(-c2ccc(C(F)(F)F)nc2)c1=O.
What is the InChIKey of 5-[3-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-3-propan-2-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine-2,4-dione?
The InChIKey is ZANIWXDCYICRID-NRFANRHFSA-N. The full InChI is InChI=1S/C28H26F4N4O6S/c1-16(2)36-26(38)17(15-34(27(36)39)20-7-10-24(33-14-20)28(30,31)32)5-8-22(37)21-4-3-11-35(21)43(40,41)25-13-18-12-19(29)6-9-23(18)42-25/h6-7,9-10,12-16,21H,3-5,8,11H2,1-2H3/t21-/m0/s1.
What are the key properties of 5-[3-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-3-propan-2-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine-2,4-dione?
5-[3-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-3-propan-2-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine-2,4-dione has a molecular weight of 622.60 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-3-propan-2-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine-2,4-dione is sourced from PubChem (CID 149466536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).