5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one

C27H30ClFN4O4 — CID 57477229

IUPAC5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one
SMILESCC(C)(O)c1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncc(Cl)cn4n3)C(=O)O2)cc1F
InChIInChI=1S/C27H30ClFN4O4/c1-26(2,36)20-8-7-16(11-21(20)29)9-10-27(17-5-3-4-6-17)13-22(34)19(24(35)37-27)12-23-31-25-30-14-18(28)15-33(25)32-23/h7-8,11,14-15,17,34,36H,3-6,9-10,12-13H2,1-2H3
InChIKeyBHMNXWQULUUGCN-UHFFFAOYSA-N
MW529.01 g/mol
LogP5.01
Rot. Bonds7

About 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one

5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 57477229) has the molecular formula C27H30ClFN4O4 and a molecular weight of 529.01 g/mol. Its IUPAC name is 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one
PubChem CID57477229
Molecular FormulaC27H30ClFN4O4
Molecular Weight529.01 g/mol
Exact Mass528.19
IUPAC Name5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one
SMILESCC(C)(O)c1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncc(Cl)cn4n3)C(=O)O2)cc1F
InChIInChI=1S/C27H30ClFN4O4/c1-26(2,36)20-8-7-16(11-21(20)29)9-10-27(17-5-3-4-6-17)13-22(34)19(24(35)37-27)12-23-31-25-30-14-18(28)15-33(25)32-23/h7-8,11,14-15,17,34,36H,3-6,9-10,12-13H2,1-2H3
InChIKeyBHMNXWQULUUGCN-UHFFFAOYSA-N
XLogP5.01
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.01
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one (CID 57477229) is 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one.
What is the SMILES notation for 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one is CC(C)(O)c1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncc(Cl)cn4n3)C(=O)O2)cc1F.
What is the InChIKey of 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one?
The InChIKey is BHMNXWQULUUGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN4O4/c1-26(2,36)20-8-7-16(11-21(20)29)9-10-27(17-5-3-4-6-17)13-22(34)19(24(35)37-27)12-23-31-25-30-14-18(28)15-33(25)32-23/h7-8,11,14-15,17,34,36H,3-6,9-10,12-13H2,1-2H3.
What are the key properties of 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one?
5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 529.01 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 57477229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).