(4R)-2-[(1R)-1-cyclopropylethyl]-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

C27H29FN4O4S — CID 69086961

IUPAC(4R)-2-[(1R)-1-cyclopropylethyl]-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
SMILESCCNC(=O)[C@@]1(C)CN([C@H](C)C2CC2)C(=O)c2c(O)c(=O)c(-c3ncc(Cc4ccc(F)cc4)s3)cn21
InChIInChI=1S/C27H29FN4O4S/c1-4-29-26(36)27(3)14-31(15(2)17-7-8-17)25(35)21-23(34)22(33)20(13-32(21)27)24-30-12-19(37-24)11-16-5-9-18(28)10-6-16/h5-6,9-10,12-13,15,17,34H,4,7-8,11,14H2,1-3H3,(H,29,36)/t15-,27-/m1/s1
InChIKeyABJSYBAGLAOUSV-YVORESIASA-N
MW524.62 g/mol
LogP3.51
Rot. Bonds7

About (4R)-2-[(1R)-1-cyclopropylethyl]-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

(4R)-2-[(1R)-1-cyclopropylethyl]-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 69086961) has the molecular formula C27H29FN4O4S and a molecular weight of 524.62 g/mol. Its IUPAC name is (4R)-2-[(1R)-1-cyclopropylethyl]-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(4R)-2-[(1R)-1-cyclopropylethyl]-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 CID69086961
Molecular FormulaC27H29FN4O4S
Molecular Weight524.62 g/mol
Exact Mass524.19
IUPAC Name(4R)-2-[(1R)-1-cyclopropylethyl]-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
SMILESCCNC(=O)[C@@]1(C)CN([C@H](C)C2CC2)C(=O)c2c(O)c(=O)c(-c3ncc(Cc4ccc(F)cc4)s3)cn21
InChIInChI=1S/C27H29FN4O4S/c1-4-29-26(36)27(3)14-31(15(2)17-7-8-17)25(35)21-23(34)22(33)20(13-32(21)27)24-30-12-19(37-24)11-16-5-9-18(28)10-6-16/h5-6,9-10,12-13,15,17,34H,4,7-8,11,14H2,1-3H3,(H,29,36)/t15-,27-/m1/s1
InChIKeyABJSYBAGLAOUSV-YVORESIASA-N
XLogP3.51
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R)-2-[(1R)-1-cyclopropylethyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-[(1R)-1-cyclopropylethyl]-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 (4R)-2-[(1R)-1-cyclopropylethyl]-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 69086961) is (4R)-2-[(1R)-1-cyclopropylethyl]-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 (4R)-2-[(1R)-1-cyclopropylethyl]-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 (4R)-2-[(1R)-1-cyclopropylethyl]-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([C@H](C)C2CC2)C(=O)c2c(O)c(=O)c(-c3ncc(Cc4ccc(F)cc4)s3)cn21.
What is the InChIKey of (4R)-2-[(1R)-1-cyclopropylethyl]-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 ABJSYBAGLAOUSV-YVORESIASA-N. The full InChI is InChI=1S/C27H29FN4O4S/c1-4-29-26(36)27(3)14-31(15(2)17-7-8-17)25(35)21-23(34)22(33)20(13-32(21)27)24-30-12-19(37-24)11-16-5-9-18(28)10-6-16/h5-6,9-10,12-13,15,17,34H,4,7-8,11,14H2,1-3H3,(H,29,36)/t15-,27-/m1/s1.
What are the key properties of (4R)-2-[(1R)-1-cyclopropylethyl]-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?
(4R)-2-[(1R)-1-cyclopropylethyl]-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 524.62 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[(1R)-1-cyclopropylethyl]-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 69086961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).