1-[4-[2-[2-cyclopentyl-4-hydroxy-6-oxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3H-pyran-2-yl]ethyl]-2-fluorophenyl]cyclopropane-1-carbonitrile

C28H28FN5O3 — CID 57477221

IUPAC1-[4-[2-[2-cyclopentyl-4-hydroxy-6-oxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3H-pyran-2-yl]ethyl]-2-fluorophenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2ccc(CCC3(C4CCCC4)CC(O)=C(Cc4nc5ncccn5n4)C(=O)O3)cc2F)CC1
InChIInChI=1S/C28H28FN5O3/c29-22-14-18(6-7-21(22)27(17-30)10-11-27)8-9-28(19-4-1-2-5-19)16-23(35)20(25(36)37-28)15-24-32-26-31-12-3-13-34(26)33-24/h3,6-7,12-14,19,35H,1-2,4-5,8-11,15-16H2
InChIKeyNYMOMHNTEZVNLN-UHFFFAOYSA-N
MW501.56 g/mol
LogP4.68
Rot. Bonds7

About 1-[4-[2-[2-cyclopentyl-4-hydroxy-6-oxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3H-pyran-2-yl]ethyl]-2-fluorophenyl]cyclopropane-1-carbonitrile

1-[4-[2-[2-cyclopentyl-4-hydroxy-6-oxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3H-pyran-2-yl]ethyl]-2-fluorophenyl]cyclopropane-1-carbonitrile (PubChem CID 57477221) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is 1-[4-[2-[2-cyclopentyl-4-hydroxy-6-oxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3H-pyran-2-yl]ethyl]-2-fluorophenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[2-[2-cyclopentyl-4-hydroxy-6-oxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3H-pyran-2-yl]ethyl]-2-fluorophenyl]cyclopropane-1-carbonitrile
PubChem CID57477221
Molecular FormulaC28H28FN5O3
Molecular Weight501.56 g/mol
Exact Mass501.22
IUPAC Name1-[4-[2-[2-cyclopentyl-4-hydroxy-6-oxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3H-pyran-2-yl]ethyl]-2-fluorophenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2ccc(CCC3(C4CCCC4)CC(O)=C(Cc4nc5ncccn5n4)C(=O)O3)cc2F)CC1
InChIInChI=1S/C28H28FN5O3/c29-22-14-18(6-7-21(22)27(17-30)10-11-27)8-9-28(19-4-1-2-5-19)16-23(35)20(25(36)37-28)15-24-32-26-31-12-3-13-34(26)33-24/h3,6-7,12-14,19,35H,1-2,4-5,8-11,15-16H2
InChIKeyNYMOMHNTEZVNLN-UHFFFAOYSA-N
XLogP4.68
TPSA113.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[2-[2-cyclopentyl-4-hydroxy-6-oxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3H-pyran-2-yl]ethyl]-2-fluorophenyl]cyclopropane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-cyclopentyl-4-hydroxy-6-oxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3H-pyran-2-yl]ethyl]-2-fluorophenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-[2-[2-cyclopentyl-4-hydroxy-6-oxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3H-pyran-2-yl]ethyl]-2-fluorophenyl]cyclopropane-1-carbonitrile (CID 57477221) is 1-[4-[2-[2-cyclopentyl-4-hydroxy-6-oxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3H-pyran-2-yl]ethyl]-2-fluorophenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-[2-[2-cyclopentyl-4-hydroxy-6-oxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3H-pyran-2-yl]ethyl]-2-fluorophenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-[2-[2-cyclopentyl-4-hydroxy-6-oxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3H-pyran-2-yl]ethyl]-2-fluorophenyl]cyclopropane-1-carbonitrile is N#CC1(c2ccc(CCC3(C4CCCC4)CC(O)=C(Cc4nc5ncccn5n4)C(=O)O3)cc2F)CC1.
What is the InChIKey of 1-[4-[2-[2-cyclopentyl-4-hydroxy-6-oxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3H-pyran-2-yl]ethyl]-2-fluorophenyl]cyclopropane-1-carbonitrile?
The InChIKey is NYMOMHNTEZVNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O3/c29-22-14-18(6-7-21(22)27(17-30)10-11-27)8-9-28(19-4-1-2-5-19)16-23(35)20(25(36)37-28)15-24-32-26-31-12-3-13-34(26)33-24/h3,6-7,12-14,19,35H,1-2,4-5,8-11,15-16H2.
What are the key properties of 1-[4-[2-[2-cyclopentyl-4-hydroxy-6-oxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3H-pyran-2-yl]ethyl]-2-fluorophenyl]cyclopropane-1-carbonitrile?
1-[4-[2-[2-cyclopentyl-4-hydroxy-6-oxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3H-pyran-2-yl]ethyl]-2-fluorophenyl]cyclopropane-1-carbonitrile has a molecular weight of 501.56 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-cyclopentyl-4-hydroxy-6-oxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3H-pyran-2-yl]ethyl]-2-fluorophenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 57477221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).