(4R)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-[(3S)-3-methoxypyrrolidine-1-carbonyl]-4-methyl-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione

C27H30FN5O5S — CID 69086895

IUPAC(4R)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-[(3S)-3-methoxypyrrolidine-1-carbonyl]-4-methyl-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione
SMILESCO[C@H]1CCN(C(=O)[C@@]2(C)CN(C(C)C)C(=O)c3c(O)c(=O)c(-c4nnc(Cc5ccc(F)cc5)s4)cn32)C1
InChIInChI=1S/C27H30FN5O5S/c1-15(2)32-14-27(3,26(37)31-10-9-18(12-31)38-4)33-13-19(22(34)23(35)21(33)25(32)36)24-30-29-20(39-24)11-16-5-7-17(28)8-6-16/h5-8,13,15,18,35H,9-12,14H2,1-4H3/t18-,27+/m0/s1
InChIKeyPTFSBZXOIRAUOR-XRHLQHRESA-N
MW555.63 g/mol
LogP2.63
Rot. Bonds6

About (4R)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-[(3S)-3-methoxypyrrolidine-1-carbonyl]-4-methyl-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione

(4R)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-[(3S)-3-methoxypyrrolidine-1-carbonyl]-4-methyl-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione (PubChem CID 69086895) has the molecular formula C27H30FN5O5S and a molecular weight of 555.63 g/mol. Its IUPAC name is (4R)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-[(3S)-3-methoxypyrrolidine-1-carbonyl]-4-methyl-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione.

Molecular Properties

Compound Name(4R)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-[(3S)-3-methoxypyrrolidine-1-carbonyl]-4-methyl-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione
PubChem CID69086895
Molecular FormulaC27H30FN5O5S
Molecular Weight555.63 g/mol
Exact Mass555.20
IUPAC Name(4R)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-[(3S)-3-methoxypyrrolidine-1-carbonyl]-4-methyl-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione
SMILESCO[C@H]1CCN(C(=O)[C@@]2(C)CN(C(C)C)C(=O)c3c(O)c(=O)c(-c4nnc(Cc5ccc(F)cc5)s4)cn32)C1
InChIInChI=1S/C27H30FN5O5S/c1-15(2)32-14-27(3,26(37)31-10-9-18(12-31)38-4)33-13-19(22(34)23(35)21(33)25(32)36)24-30-29-20(39-24)11-16-5-7-17(28)8-6-16/h5-8,13,15,18,35H,9-12,14H2,1-4H3/t18-,27+/m0/s1
InChIKeyPTFSBZXOIRAUOR-XRHLQHRESA-N
XLogP2.63
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.63
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4R)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-[(3S)-3-methoxypyrrolidine-1-carbonyl]-4-methyl-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-[(3S)-3-methoxypyrrolidine-1-carbonyl]-4-methyl-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione?
The IUPAC name of (4R)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-[(3S)-3-methoxypyrrolidine-1-carbonyl]-4-methyl-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione (CID 69086895) is (4R)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-[(3S)-3-methoxypyrrolidine-1-carbonyl]-4-methyl-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione.
What is the SMILES notation for (4R)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-[(3S)-3-methoxypyrrolidine-1-carbonyl]-4-methyl-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione?
The canonical SMILES for (4R)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-[(3S)-3-methoxypyrrolidine-1-carbonyl]-4-methyl-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione is CO[C@H]1CCN(C(=O)[C@@]2(C)CN(C(C)C)C(=O)c3c(O)c(=O)c(-c4nnc(Cc5ccc(F)cc5)s4)cn32)C1.
What is the InChIKey of (4R)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-[(3S)-3-methoxypyrrolidine-1-carbonyl]-4-methyl-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione?
The InChIKey is PTFSBZXOIRAUOR-XRHLQHRESA-N. The full InChI is InChI=1S/C27H30FN5O5S/c1-15(2)32-14-27(3,26(37)31-10-9-18(12-31)38-4)33-13-19(22(34)23(35)21(33)25(32)36)24-30-29-20(39-24)11-16-5-7-17(28)8-6-16/h5-8,13,15,18,35H,9-12,14H2,1-4H3/t18-,27+/m0/s1.
What are the key properties of (4R)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-[(3S)-3-methoxypyrrolidine-1-carbonyl]-4-methyl-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione?
(4R)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-[(3S)-3-methoxypyrrolidine-1-carbonyl]-4-methyl-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione has a molecular weight of 555.63 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-[(3S)-3-methoxypyrrolidine-1-carbonyl]-4-methyl-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione is sourced from PubChem (CID 69086895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).