3'-[acetyl(methyl)amino]-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide

C25H28F2N4O5 — CID 90311767

IUPAC3'-[acetyl(methyl)amino]-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide
SMILESCC(=O)N(C)C1CC2(C1)CN(C(C)C)C(=O)c1c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn12
InChIInChI=1S/C25H28F2N4O5/c1-13(2)30-12-25(8-17(9-25)29(4)14(3)32)31-11-18(21(33)22(34)20(31)24(30)36)23(35)28-10-15-5-6-16(26)7-19(15)27/h5-7,11,13,17,34H,8-10,12H2,1-4H3,(H,28,35)
InChIKeyZNRMNGTYCKZUFL-UHFFFAOYSA-N
MW502.52 g/mol
LogP1.96
Rot. Bonds5

About 3'-[acetyl(methyl)amino]-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide

3'-[acetyl(methyl)amino]-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide (PubChem CID 90311767) has the molecular formula C25H28F2N4O5 and a molecular weight of 502.52 g/mol. Its IUPAC name is 3'-[acetyl(methyl)amino]-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide.

Molecular Properties

Compound Name3'-[acetyl(methyl)amino]-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide
PubChem CID90311767
Molecular FormulaC25H28F2N4O5
Molecular Weight502.52 g/mol
Exact Mass502.20
IUPAC Name3'-[acetyl(methyl)amino]-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide
SMILESCC(=O)N(C)C1CC2(C1)CN(C(C)C)C(=O)c1c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn12
InChIInChI=1S/C25H28F2N4O5/c1-13(2)30-12-25(8-17(9-25)29(4)14(3)32)31-11-18(21(33)22(34)20(31)24(30)36)23(35)28-10-15-5-6-16(26)7-19(15)27/h5-7,11,13,17,34H,8-10,12H2,1-4H3,(H,28,35)
InChIKeyZNRMNGTYCKZUFL-UHFFFAOYSA-N
XLogP1.96
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3'-[acetyl(methyl)amino]-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide?
The IUPAC name of 3'-[acetyl(methyl)amino]-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide (CID 90311767) is 3'-[acetyl(methyl)amino]-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide.
What is the SMILES notation for 3'-[acetyl(methyl)amino]-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide?
The canonical SMILES for 3'-[acetyl(methyl)amino]-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide is CC(=O)N(C)C1CC2(C1)CN(C(C)C)C(=O)c1c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn12.
What is the InChIKey of 3'-[acetyl(methyl)amino]-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide?
The InChIKey is ZNRMNGTYCKZUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O5/c1-13(2)30-12-25(8-17(9-25)29(4)14(3)32)31-11-18(21(33)22(34)20(31)24(30)36)23(35)28-10-15-5-6-16(26)7-19(15)27/h5-7,11,13,17,34H,8-10,12H2,1-4H3,(H,28,35).
What are the key properties of 3'-[acetyl(methyl)amino]-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide?
3'-[acetyl(methyl)amino]-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide has a molecular weight of 502.52 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[acetyl(methyl)amino]-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide is sourced from PubChem (CID 90311767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).