2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one

C28H33FN4O4S — CID 58762341

IUPAC2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
SMILESCc1cc(C)n2nc(SC3=C(O)CC(CCc4ccc(OC(C)C)c(F)c4)(C4CCCC4)OC3=O)nc2n1
InChIInChI=1S/C28H33FN4O4S/c1-16(2)36-23-10-9-19(14-21(23)29)11-12-28(20-7-5-6-8-20)15-22(34)24(25(35)37-28)38-27-31-26-30-17(3)13-18(4)33(26)32-27/h9-10,13-14,16,20,34H,5-8,11-12,15H2,1-4H3
InChIKeyNNFKDCJIOCCMCC-UHFFFAOYSA-N
MW540.66 g/mol
LogP6.04
Rot. Bonds8

About 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one

2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 58762341) has the molecular formula C28H33FN4O4S and a molecular weight of 540.66 g/mol. Its IUPAC name is 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
PubChem CID58762341
Molecular FormulaC28H33FN4O4S
Molecular Weight540.66 g/mol
Exact Mass540.22
IUPAC Name2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
SMILESCc1cc(C)n2nc(SC3=C(O)CC(CCc4ccc(OC(C)C)c(F)c4)(C4CCCC4)OC3=O)nc2n1
InChIInChI=1S/C28H33FN4O4S/c1-16(2)36-23-10-9-19(14-21(23)29)11-12-28(20-7-5-6-8-20)15-22(34)24(25(35)37-28)38-27-31-26-30-17(3)13-18(4)33(26)32-27/h9-10,13-14,16,20,34H,5-8,11-12,15H2,1-4H3
InChIKeyNNFKDCJIOCCMCC-UHFFFAOYSA-N
XLogP6.04
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one (CID 58762341) is 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one.
What is the SMILES notation for 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one is Cc1cc(C)n2nc(SC3=C(O)CC(CCc4ccc(OC(C)C)c(F)c4)(C4CCCC4)OC3=O)nc2n1.
What is the InChIKey of 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
The InChIKey is NNFKDCJIOCCMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O4S/c1-16(2)36-23-10-9-19(14-21(23)29)11-12-28(20-7-5-6-8-20)15-22(34)24(25(35)37-28)38-27-31-26-30-17(3)13-18(4)33(26)32-27/h9-10,13-14,16,20,34H,5-8,11-12,15H2,1-4H3.
What are the key properties of 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 540.66 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58762341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).