4-[2,5-dioxo-1-[5-(trifluoromethyl)-3-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile

C21H15F3N4O4S — CID 118697727

IUPAC4-[2,5-dioxo-1-[5-(trifluoromethyl)-3-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1cc(C#N)ccc1C1NC(=O)N(c2cncc(C(F)(F)F)c2)C2=C1C(=O)CC2
InChIInChI=1S/C21H15F3N4O4S/c1-33(31,32)17-6-11(8-25)2-3-14(17)19-18-15(4-5-16(18)29)28(20(30)27-19)13-7-12(9-26-10-13)21(22,23)24/h2-3,6-7,9-10,19H,4-5H2,1H3,(H,27,30)
InChIKeySCTUBKRPHHKKPZ-UHFFFAOYSA-N
MW476.44 g/mol
LogP3.26
Rot. Bonds3

About 4-[2,5-dioxo-1-[5-(trifluoromethyl)-3-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile

4-[2,5-dioxo-1-[5-(trifluoromethyl)-3-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile (PubChem CID 118697727) has the molecular formula C21H15F3N4O4S and a molecular weight of 476.44 g/mol. Its IUPAC name is 4-[2,5-dioxo-1-[5-(trifluoromethyl)-3-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile.

Molecular Properties

Compound Name4-[2,5-dioxo-1-[5-(trifluoromethyl)-3-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile
PubChem CID118697727
Molecular FormulaC21H15F3N4O4S
Molecular Weight476.44 g/mol
Exact Mass476.08
IUPAC Name4-[2,5-dioxo-1-[5-(trifluoromethyl)-3-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1cc(C#N)ccc1C1NC(=O)N(c2cncc(C(F)(F)F)c2)C2=C1C(=O)CC2
InChIInChI=1S/C21H15F3N4O4S/c1-33(31,32)17-6-11(8-25)2-3-14(17)19-18-15(4-5-16(18)29)28(20(30)27-19)13-7-12(9-26-10-13)21(22,23)24/h2-3,6-7,9-10,19H,4-5H2,1H3,(H,27,30)
InChIKeySCTUBKRPHHKKPZ-UHFFFAOYSA-N
XLogP3.26
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dioxo-1-[5-(trifluoromethyl)-3-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile?
The IUPAC name of 4-[2,5-dioxo-1-[5-(trifluoromethyl)-3-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile (CID 118697727) is 4-[2,5-dioxo-1-[5-(trifluoromethyl)-3-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile.
What is the SMILES notation for 4-[2,5-dioxo-1-[5-(trifluoromethyl)-3-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile?
The canonical SMILES for 4-[2,5-dioxo-1-[5-(trifluoromethyl)-3-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile is CS(=O)(=O)c1cc(C#N)ccc1C1NC(=O)N(c2cncc(C(F)(F)F)c2)C2=C1C(=O)CC2.
What is the InChIKey of 4-[2,5-dioxo-1-[5-(trifluoromethyl)-3-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile?
The InChIKey is SCTUBKRPHHKKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O4S/c1-33(31,32)17-6-11(8-25)2-3-14(17)19-18-15(4-5-16(18)29)28(20(30)27-19)13-7-12(9-26-10-13)21(22,23)24/h2-3,6-7,9-10,19H,4-5H2,1H3,(H,27,30).
What are the key properties of 4-[2,5-dioxo-1-[5-(trifluoromethyl)-3-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile?
4-[2,5-dioxo-1-[5-(trifluoromethyl)-3-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile has a molecular weight of 476.44 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dioxo-1-[5-(trifluoromethyl)-3-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile is sourced from PubChem (CID 118697727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).