(4S)-2-cyclopropyl-N-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-methyl-1,8-dioxo-3H-pyrido[1,2-a]pyrazine-4-carboxamide

C25H25FN4O4S — CID 69087602

About (4S)-2-cyclopropyl-N-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-methyl-1,8-dioxo-3H-pyrido[1,2-a]pyrazine-4-carboxamide

(4S)-2-cyclopropyl-N-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-methyl-1,8-dioxo-3H-pyrido[1,2-a]pyrazine-4-carboxamide (PubChem CID 69087602) has the molecular formula C25H25FN4O4S and a molecular weight of 496.56 g/mol. Its IUPAC name is (4S)-2-cyclopropyl-N-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-methyl-1,8-dioxo-3H-pyrido[1,2-a]pyrazine-4-carboxamide.

Molecular Properties

• Compound Name: (4S)-2-cyclopropyl-N-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-methyl-1,8-dioxo-3H-pyrido[1,2-a]pyrazine-4-carboxamide
• PubChem CID: 69087602
• Molecular Formula: C25H25FN4O4S
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.16
• IUPAC Name: (4S)-2-cyclopropyl-N-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-methyl-1,8-dioxo-3H-pyrido[1,2-a]pyrazine-4-carboxamide
• SMILES: CCNC(=O)[C@]1(C)CN(C2CC2)C(=O)c2c(O)c(=O)c(-c3ncc(Cc4ccc(F)cc4)s3)cn21
• InChI: InChI=1S/C25H25FN4O4S/c1-3-27-24(34)25(2)13-29(16-8-9-16)23(33)19-21(32)20(31)18(12-30(19)25)22-28-11-17(35-22)10-14-4-6-15(26)7-5-14/h4-7,11-12,16,32H,3,8-10,13H2,1-2H3,(H,27,34)/t25-/m0/s1
• InChIKey: ICSGEKUFHYNWOG-VWLOTQADSA-N
• XLogP: 2.88
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-2-cyclopropyl-N-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-methyl-1,8-dioxo-3H-pyrido[1,2-a]pyrazine-4-carboxamide?

The IUPAC name of (4S)-2-cyclopropyl-N-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-methyl-1,8-dioxo-3H-pyrido[1,2-a]pyrazine-4-carboxamide (CID 69087602) is (4S)-2-cyclopropyl-N-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-methyl-1,8-dioxo-3H-pyrido[1,2-a]pyrazine-4-carboxamide.

What is the SMILES notation for (4S)-2-cyclopropyl-N-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-methyl-1,8-dioxo-3H-pyrido[1,2-a]pyrazine-4-carboxamide?

The canonical SMILES for (4S)-2-cyclopropyl-N-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-methyl-1,8-dioxo-3H-pyrido[1,2-a]pyrazine-4-carboxamide is CCNC(=O)[C@]1(C)CN(C2CC2)C(=O)c2c(O)c(=O)c(-c3ncc(Cc4ccc(F)cc4)s3)cn21.

What is the InChIKey of (4S)-2-cyclopropyl-N-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-methyl-1,8-dioxo-3H-pyrido[1,2-a]pyrazine-4-carboxamide?

The InChIKey is ICSGEKUFHYNWOG-VWLOTQADSA-N. The full InChI is InChI=1S/C25H25FN4O4S/c1-3-27-24(34)25(2)13-29(16-8-9-16)23(33)19-21(32)20(31)18(12-30(19)25)22-28-11-17(35-22)10-14-4-6-15(26)7-5-14/h4-7,11-12,16,32H,3,8-10,13H2,1-2H3,(H,27,34)/t25-/m0/s1.

What are the key properties of (4S)-2-cyclopropyl-N-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-methyl-1,8-dioxo-3H-pyrido[1,2-a]pyrazine-4-carboxamide?

(4S)-2-cyclopropyl-N-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-methyl-1,8-dioxo-3H-pyrido[1,2-a]pyrazine-4-carboxamide has a molecular weight of 496.56 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-cyclopropyl-N-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-methyl-1,8-dioxo-3H-pyrido[1,2-a]pyrazine-4-carboxamide is sourced from PubChem (CID 69087602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).