(4R)-2-tert-butyl-N-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-methyl-1,8-dioxo-3H-pyrido[1,2-a]pyrazine-4-carboxamide

C25H28FN5O4S — CID 69086873

IUPAC(4R)-2-tert-butyl-N-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-methyl-1,8-dioxo-3H-pyrido[1,2-a]pyrazine-4-carboxamide
SMILESCCNC(=O)[C@@]1(C)CN(C(C)(C)C)C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4)s3)cn21
InChIInChI=1S/C25H28FN5O4S/c1-6-27-23(35)25(5)13-31(24(2,3)4)22(34)18-20(33)19(32)16(12-30(18)25)21-29-28-17(36-21)11-14-7-9-15(26)10-8-14/h7-10,12,33H,6,11,13H2,1-5H3,(H,27,35)/t25-/m1/s1
InChIKeyFNXNHHGEBKYSSH-RUZDIDTESA-N
MW513.60 g/mol
LogP2.91
Rot. Bonds5

About (4R)-2-tert-butyl-N-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-methyl-1,8-dioxo-3H-pyrido[1,2-a]pyrazine-4-carboxamide

(4R)-2-tert-butyl-N-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-methyl-1,8-dioxo-3H-pyrido[1,2-a]pyrazine-4-carboxamide (PubChem CID 69086873) has the molecular formula C25H28FN5O4S and a molecular weight of 513.60 g/mol. Its IUPAC name is (4R)-2-tert-butyl-N-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-methyl-1,8-dioxo-3H-pyrido[1,2-a]pyrazine-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-tert-butyl-N-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-methyl-1,8-dioxo-3H-pyrido[1,2-a]pyrazine-4-carboxamide
PubChem CID69086873
Molecular FormulaC25H28FN5O4S
Molecular Weight513.60 g/mol
Exact Mass513.18
IUPAC Name(4R)-2-tert-butyl-N-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-methyl-1,8-dioxo-3H-pyrido[1,2-a]pyrazine-4-carboxamide
SMILESCCNC(=O)[C@@]1(C)CN(C(C)(C)C)C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4)s3)cn21
InChIInChI=1S/C25H28FN5O4S/c1-6-27-23(35)25(5)13-31(24(2,3)4)22(34)18-20(33)19(32)16(12-30(18)25)21-29-28-17(36-21)11-14-7-9-15(26)10-8-14/h7-10,12,33H,6,11,13H2,1-5H3,(H,27,35)/t25-/m1/s1
InChIKeyFNXNHHGEBKYSSH-RUZDIDTESA-N
XLogP2.91
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R)-2-tert-butyl-N-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-methyl-1,8-dioxo-3H-pyrido[1,2-a]pyrazine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-tert-butyl-N-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-methyl-1,8-dioxo-3H-pyrido[1,2-a]pyrazine-4-carboxamide?
The IUPAC name of (4R)-2-tert-butyl-N-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-methyl-1,8-dioxo-3H-pyrido[1,2-a]pyrazine-4-carboxamide (CID 69086873) is (4R)-2-tert-butyl-N-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-methyl-1,8-dioxo-3H-pyrido[1,2-a]pyrazine-4-carboxamide.
What is the SMILES notation for (4R)-2-tert-butyl-N-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-methyl-1,8-dioxo-3H-pyrido[1,2-a]pyrazine-4-carboxamide?
The canonical SMILES for (4R)-2-tert-butyl-N-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-methyl-1,8-dioxo-3H-pyrido[1,2-a]pyrazine-4-carboxamide is CCNC(=O)[C@@]1(C)CN(C(C)(C)C)C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4)s3)cn21.
What is the InChIKey of (4R)-2-tert-butyl-N-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-methyl-1,8-dioxo-3H-pyrido[1,2-a]pyrazine-4-carboxamide?
The InChIKey is FNXNHHGEBKYSSH-RUZDIDTESA-N. The full InChI is InChI=1S/C25H28FN5O4S/c1-6-27-23(35)25(5)13-31(24(2,3)4)22(34)18-20(33)19(32)16(12-30(18)25)21-29-28-17(36-21)11-14-7-9-15(26)10-8-14/h7-10,12,33H,6,11,13H2,1-5H3,(H,27,35)/t25-/m1/s1.
What are the key properties of (4R)-2-tert-butyl-N-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-methyl-1,8-dioxo-3H-pyrido[1,2-a]pyrazine-4-carboxamide?
(4R)-2-tert-butyl-N-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-methyl-1,8-dioxo-3H-pyrido[1,2-a]pyrazine-4-carboxamide has a molecular weight of 513.60 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-tert-butyl-N-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-methyl-1,8-dioxo-3H-pyrido[1,2-a]pyrazine-4-carboxamide is sourced from PubChem (CID 69086873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).