2-cyclopentyl-2-[2-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one

C30H35FN4O4 — CID 58762641

IUPAC2-cyclopentyl-2-[2-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one
SMILESCc1cc(C)n2nc(CC3=C(O)CC(CCc4ccc(OCC5CC5)c(F)c4)(C4CCCC4)OC3=O)nc2n1
InChIInChI=1S/C30H35FN4O4/c1-18-13-19(2)35-29(32-18)33-27(34-35)15-23-25(36)16-30(39-28(23)37,22-5-3-4-6-22)12-11-20-9-10-26(24(31)14-20)38-17-21-7-8-21/h9-10,13-14,21-22,36H,3-8,11-12,15-17H2,1-2H3
InChIKeyAZPHWBJTSOOVIV-UHFFFAOYSA-N
MW534.63 g/mol
LogP5.53
Rot. Bonds9

About 2-cyclopentyl-2-[2-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one

2-cyclopentyl-2-[2-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 58762641) has the molecular formula C30H35FN4O4 and a molecular weight of 534.63 g/mol. Its IUPAC name is 2-cyclopentyl-2-[2-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name2-cyclopentyl-2-[2-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one
PubChem CID58762641
Molecular FormulaC30H35FN4O4
Molecular Weight534.63 g/mol
Exact Mass534.26
IUPAC Name2-cyclopentyl-2-[2-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one
SMILESCc1cc(C)n2nc(CC3=C(O)CC(CCc4ccc(OCC5CC5)c(F)c4)(C4CCCC4)OC3=O)nc2n1
InChIInChI=1S/C30H35FN4O4/c1-18-13-19(2)35-29(32-18)33-27(34-35)15-23-25(36)16-30(39-28(23)37,22-5-3-4-6-22)12-11-20-9-10-26(24(31)14-20)38-17-21-7-8-21/h9-10,13-14,21-22,36H,3-8,11-12,15-17H2,1-2H3
InChIKeyAZPHWBJTSOOVIV-UHFFFAOYSA-N
XLogP5.53
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.63
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-cyclopentyl-2-[2-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-2-[2-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 2-cyclopentyl-2-[2-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one (CID 58762641) is 2-cyclopentyl-2-[2-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one.
What is the SMILES notation for 2-cyclopentyl-2-[2-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 2-cyclopentyl-2-[2-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one is Cc1cc(C)n2nc(CC3=C(O)CC(CCc4ccc(OCC5CC5)c(F)c4)(C4CCCC4)OC3=O)nc2n1.
What is the InChIKey of 2-cyclopentyl-2-[2-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one?
The InChIKey is AZPHWBJTSOOVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O4/c1-18-13-19(2)35-29(32-18)33-27(34-35)15-23-25(36)16-30(39-28(23)37,22-5-3-4-6-22)12-11-20-9-10-26(24(31)14-20)38-17-21-7-8-21/h9-10,13-14,21-22,36H,3-8,11-12,15-17H2,1-2H3.
What are the key properties of 2-cyclopentyl-2-[2-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one?
2-cyclopentyl-2-[2-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 534.63 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-2-[2-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58762641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).