7-cyclopentyl-2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C31H36FN5O5S — CID 135769831

IUPAC7-cyclopentyl-2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(O)c3ccc(F)cc3)CC2)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C31H36FN5O5S/c1-3-42-26-13-12-24(43(40,41)36-16-14-21(15-17-36)28(38)20-8-10-23(32)11-9-20)18-25(26)29-34-31(39)27-19(2)33-30(37(27)35-29)22-6-4-5-7-22/h8-13,18,21-22,28,38H,3-7,14-17H2,1-2H3,(H,34,35,39)
InChIKeyAQXKYBCRDFHZJA-UHFFFAOYSA-N
MW609.72 g/mol
LogP4.72
Rot. Bonds8

About 7-cyclopentyl-2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

7-cyclopentyl-2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 135769831) has the molecular formula C31H36FN5O5S and a molecular weight of 609.72 g/mol. Its IUPAC name is 7-cyclopentyl-2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-cyclopentyl-2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID135769831
Molecular FormulaC31H36FN5O5S
Molecular Weight609.72 g/mol
Exact Mass609.24
IUPAC Name7-cyclopentyl-2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(O)c3ccc(F)cc3)CC2)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C31H36FN5O5S/c1-3-42-26-13-12-24(43(40,41)36-16-14-21(15-17-36)28(38)20-8-10-23(32)11-9-20)18-25(26)29-34-31(39)27-19(2)33-30(37(27)35-29)22-6-4-5-7-22/h8-13,18,21-22,28,38H,3-7,14-17H2,1-2H3,(H,34,35,39)
InChIKeyAQXKYBCRDFHZJA-UHFFFAOYSA-N
XLogP4.72
TPSA129.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.72
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 7-cyclopentyl-2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 135769831) is 7-cyclopentyl-2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 7-cyclopentyl-2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 7-cyclopentyl-2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CCOc1ccc(S(=O)(=O)N2CCC(C(O)c3ccc(F)cc3)CC2)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1.
What is the InChIKey of 7-cyclopentyl-2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is AQXKYBCRDFHZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5O5S/c1-3-42-26-13-12-24(43(40,41)36-16-14-21(15-17-36)28(38)20-8-10-23(32)11-9-20)18-25(26)29-34-31(39)27-19(2)33-30(37(27)35-29)22-6-4-5-7-22/h8-13,18,21-22,28,38H,3-7,14-17H2,1-2H3,(H,34,35,39).
What are the key properties of 7-cyclopentyl-2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
7-cyclopentyl-2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 609.72 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135769831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).