(4R)-4-[(1R)-1-ethoxypropyl]-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

C25H29FN4O4S — CID 69087056

IUPAC(4R)-4-[(1R)-1-ethoxypropyl]-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESCCO[C@H](CC)[C@H]1CN(C(C)C)C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4)s3)cn21
InChIInChI=1S/C25H29FN4O4S/c1-5-19(34-6-2)18-13-29(14(3)4)25(33)21-23(32)22(31)17(12-30(18)21)24-28-27-20(35-24)11-15-7-9-16(26)10-8-15/h7-10,12,14,18-19,32H,5-6,11,13H2,1-4H3/t18-,19-/m1/s1
InChIKeyGYSSBTRIUQWZTP-RTBURBONSA-N
MW500.60 g/mol
LogP4.02
Rot. Bonds8

About (4R)-4-[(1R)-1-ethoxypropyl]-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

(4R)-4-[(1R)-1-ethoxypropyl]-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (PubChem CID 69087056) has the molecular formula C25H29FN4O4S and a molecular weight of 500.60 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-ethoxypropyl]-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-ethoxypropyl]-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
PubChem CID69087056
Molecular FormulaC25H29FN4O4S
Molecular Weight500.60 g/mol
Exact Mass500.19
IUPAC Name(4R)-4-[(1R)-1-ethoxypropyl]-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESCCO[C@H](CC)[C@H]1CN(C(C)C)C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4)s3)cn21
InChIInChI=1S/C25H29FN4O4S/c1-5-19(34-6-2)18-13-29(14(3)4)25(33)21-23(32)22(31)17(12-30(18)21)24-28-27-20(35-24)11-15-7-9-16(26)10-8-15/h7-10,12,14,18-19,32H,5-6,11,13H2,1-4H3/t18-,19-/m1/s1
InChIKeyGYSSBTRIUQWZTP-RTBURBONSA-N
XLogP4.02
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4R)-4-[(1R)-1-ethoxypropyl]-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-ethoxypropyl]-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The IUPAC name of (4R)-4-[(1R)-1-ethoxypropyl]-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (CID 69087056) is (4R)-4-[(1R)-1-ethoxypropyl]-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.
What is the SMILES notation for (4R)-4-[(1R)-1-ethoxypropyl]-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The canonical SMILES for (4R)-4-[(1R)-1-ethoxypropyl]-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is CCO[C@H](CC)[C@H]1CN(C(C)C)C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4)s3)cn21.
What is the InChIKey of (4R)-4-[(1R)-1-ethoxypropyl]-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The InChIKey is GYSSBTRIUQWZTP-RTBURBONSA-N. The full InChI is InChI=1S/C25H29FN4O4S/c1-5-19(34-6-2)18-13-29(14(3)4)25(33)21-23(32)22(31)17(12-30(18)21)24-28-27-20(35-24)11-15-7-9-16(26)10-8-15/h7-10,12,14,18-19,32H,5-6,11,13H2,1-4H3/t18-,19-/m1/s1.
What are the key properties of (4R)-4-[(1R)-1-ethoxypropyl]-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
(4R)-4-[(1R)-1-ethoxypropyl]-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione has a molecular weight of 500.60 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-ethoxypropyl]-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is sourced from PubChem (CID 69087056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).