(3E)-N-[(2,4-difluorophenyl)methyl]-3-ethylidene-9-hydroxy-2-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-1,8-dioxo-4H-pyrido[1,2-a]pyrazine-7-carboxamide

C25H27F2N3O5 — CID 126542475

IUPAC(3E)-N-[(2,4-difluorophenyl)methyl]-3-ethylidene-9-hydroxy-2-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-1,8-dioxo-4H-pyrido[1,2-a]pyrazine-7-carboxamide
SMILESC/C=C1\Cn2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C(=O)N1C[C@@H]1CCCC[C@@H]1O
InChIInChI=1S/C25H27F2N3O5/c1-2-17-12-29-13-18(24(34)28-10-14-7-8-16(26)9-19(14)27)22(32)23(33)21(29)25(35)30(17)11-15-5-3-4-6-20(15)31/h2,7-9,13,15,20,31,33H,3-6,10-12H2,1H3,(H,28,34)/b17-2+/t15-,20-/m0/s1
InChIKeyGFKKTCFPPLGJPG-IHRWHUJSSA-N
MW487.50 g/mol
LogP2.67
Rot. Bonds5

About (3E)-N-[(2,4-difluorophenyl)methyl]-3-ethylidene-9-hydroxy-2-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-1,8-dioxo-4H-pyrido[1,2-a]pyrazine-7-carboxamide

(3E)-N-[(2,4-difluorophenyl)methyl]-3-ethylidene-9-hydroxy-2-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-1,8-dioxo-4H-pyrido[1,2-a]pyrazine-7-carboxamide (PubChem CID 126542475) has the molecular formula C25H27F2N3O5 and a molecular weight of 487.50 g/mol. Its IUPAC name is (3E)-N-[(2,4-difluorophenyl)methyl]-3-ethylidene-9-hydroxy-2-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-1,8-dioxo-4H-pyrido[1,2-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name(3E)-N-[(2,4-difluorophenyl)methyl]-3-ethylidene-9-hydroxy-2-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-1,8-dioxo-4H-pyrido[1,2-a]pyrazine-7-carboxamide
PubChem CID126542475
Molecular FormulaC25H27F2N3O5
Molecular Weight487.50 g/mol
Exact Mass487.19
IUPAC Name(3E)-N-[(2,4-difluorophenyl)methyl]-3-ethylidene-9-hydroxy-2-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-1,8-dioxo-4H-pyrido[1,2-a]pyrazine-7-carboxamide
SMILESC/C=C1\Cn2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C(=O)N1C[C@@H]1CCCC[C@@H]1O
InChIInChI=1S/C25H27F2N3O5/c1-2-17-12-29-13-18(24(34)28-10-14-7-8-16(26)9-19(14)27)22(32)23(33)21(29)25(35)30(17)11-15-5-3-4-6-20(15)31/h2,7-9,13,15,20,31,33H,3-6,10-12H2,1H3,(H,28,34)/b17-2+/t15-,20-/m0/s1
InChIKeyGFKKTCFPPLGJPG-IHRWHUJSSA-N
XLogP2.67
TPSA111.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1S,2S)-2-[(2-acetamidoethylamino)methyl]cyclohexyl]-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 130181520
(3R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 176520150
(4R,12aS)-N-[(2,4-Difluorophenyl)methyl]-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide sodium salt
CID 67179015
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-methyl-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclobutane]-7-carboxamide
CID 90245191
(6R)-6-cyclohexyl-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-thia-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 155306473
(10S,16S)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide
CID 90287506
(3R,5S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-5,6-diphenyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713683
(2S,7R,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,8,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide
CID 155231314
(3S,7R)-7-deuterio-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 71471319
N-[(2,4-difluorophenyl)methyl]-3-ethenyl-2-ethyl-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 175637376
(3S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-(2-methylpropyl)-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713675
(1S,11R,13S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-14-methyl-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 90328406

Frequently Asked Questions

What is the IUPAC name of (3E)-N-[(2,4-difluorophenyl)methyl]-3-ethylidene-9-hydroxy-2-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-1,8-dioxo-4H-pyrido[1,2-a]pyrazine-7-carboxamide?
The IUPAC name of (3E)-N-[(2,4-difluorophenyl)methyl]-3-ethylidene-9-hydroxy-2-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-1,8-dioxo-4H-pyrido[1,2-a]pyrazine-7-carboxamide (CID 126542475) is (3E)-N-[(2,4-difluorophenyl)methyl]-3-ethylidene-9-hydroxy-2-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-1,8-dioxo-4H-pyrido[1,2-a]pyrazine-7-carboxamide.
What is the SMILES notation for (3E)-N-[(2,4-difluorophenyl)methyl]-3-ethylidene-9-hydroxy-2-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-1,8-dioxo-4H-pyrido[1,2-a]pyrazine-7-carboxamide?
The canonical SMILES for (3E)-N-[(2,4-difluorophenyl)methyl]-3-ethylidene-9-hydroxy-2-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-1,8-dioxo-4H-pyrido[1,2-a]pyrazine-7-carboxamide is C/C=C1\Cn2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C(=O)N1C[C@@H]1CCCC[C@@H]1O.
What is the InChIKey of (3E)-N-[(2,4-difluorophenyl)methyl]-3-ethylidene-9-hydroxy-2-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-1,8-dioxo-4H-pyrido[1,2-a]pyrazine-7-carboxamide?
The InChIKey is GFKKTCFPPLGJPG-IHRWHUJSSA-N. The full InChI is InChI=1S/C25H27F2N3O5/c1-2-17-12-29-13-18(24(34)28-10-14-7-8-16(26)9-19(14)27)22(32)23(33)21(29)25(35)30(17)11-15-5-3-4-6-20(15)31/h2,7-9,13,15,20,31,33H,3-6,10-12H2,1H3,(H,28,34)/b17-2+/t15-,20-/m0/s1.
What are the key properties of (3E)-N-[(2,4-difluorophenyl)methyl]-3-ethylidene-9-hydroxy-2-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-1,8-dioxo-4H-pyrido[1,2-a]pyrazine-7-carboxamide?
(3E)-N-[(2,4-difluorophenyl)methyl]-3-ethylidene-9-hydroxy-2-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-1,8-dioxo-4H-pyrido[1,2-a]pyrazine-7-carboxamide has a molecular weight of 487.50 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-[(2,4-difluorophenyl)methyl]-3-ethylidene-9-hydroxy-2-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-1,8-dioxo-4H-pyrido[1,2-a]pyrazine-7-carboxamide is sourced from PubChem (CID 126542475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).