(2S)-2-[4-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]-4-oxobutoxy]phenyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]butanamide

C38H37F4N9O4 — CID 153291454

IUPAC(2S)-2-[4-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]-4-oxobutoxy]phenyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCC[C@H](C(=O)NCc1cc(C(F)(F)F)ccc1F)c1ccc(OCCCC(=O)N2CC(=O)N(CC)c3nc(-c4ccc(-c5ncn[nH]5)nc4C)cnc32)cc1
InChIInChI=1S/C38H37F4N9O4/c1-4-27(37(54)44-18-24-17-25(38(40,41)42)10-14-29(24)39)23-8-11-26(12-9-23)55-16-6-7-32(52)51-20-33(53)50(5-2)36-35(51)43-19-31(48-36)28-13-15-30(47-22(28)3)34-45-21-46-49-34/h8-15,17,19,21,27H,4-7,16,18,20H2,1-3H3,(H,44,54)(H,45,46,49)/t27-/m0/s1
InChIKeyJVIAOCDBLAHJIG-MHZLTWQESA-N
MW759.77 g/mol
LogP6.16
Rot. Bonds13

About (2S)-2-[4-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]-4-oxobutoxy]phenyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]butanamide

(2S)-2-[4-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]-4-oxobutoxy]phenyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 153291454) has the molecular formula C38H37F4N9O4 and a molecular weight of 759.77 g/mol. Its IUPAC name is (2S)-2-[4-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]-4-oxobutoxy]phenyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-[4-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]-4-oxobutoxy]phenyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID153291454
Molecular FormulaC38H37F4N9O4
Molecular Weight759.77 g/mol
Exact Mass759.29
IUPAC Name(2S)-2-[4-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]-4-oxobutoxy]phenyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCC[C@H](C(=O)NCc1cc(C(F)(F)F)ccc1F)c1ccc(OCCCC(=O)N2CC(=O)N(CC)c3nc(-c4ccc(-c5ncn[nH]5)nc4C)cnc32)cc1
InChIInChI=1S/C38H37F4N9O4/c1-4-27(37(54)44-18-24-17-25(38(40,41)42)10-14-29(24)39)23-8-11-26(12-9-23)55-16-6-7-32(52)51-20-33(53)50(5-2)36-35(51)43-19-31(48-36)28-13-15-30(47-22(28)3)34-45-21-46-49-34/h8-15,17,19,21,27H,4-7,16,18,20H2,1-3H3,(H,44,54)(H,45,46,49)/t27-/m0/s1
InChIKeyJVIAOCDBLAHJIG-MHZLTWQESA-N
XLogP6.16
TPSA159.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.77
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[4-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]-4-oxobutoxy]phenyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]-4-oxobutoxy]phenyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of (2S)-2-[4-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]-4-oxobutoxy]phenyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]butanamide (CID 153291454) is (2S)-2-[4-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]-4-oxobutoxy]phenyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]butanamide.
What is the SMILES notation for (2S)-2-[4-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]-4-oxobutoxy]phenyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for (2S)-2-[4-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]-4-oxobutoxy]phenyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]butanamide is CC[C@H](C(=O)NCc1cc(C(F)(F)F)ccc1F)c1ccc(OCCCC(=O)N2CC(=O)N(CC)c3nc(-c4ccc(-c5ncn[nH]5)nc4C)cnc32)cc1.
What is the InChIKey of (2S)-2-[4-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]-4-oxobutoxy]phenyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is JVIAOCDBLAHJIG-MHZLTWQESA-N. The full InChI is InChI=1S/C38H37F4N9O4/c1-4-27(37(54)44-18-24-17-25(38(40,41)42)10-14-29(24)39)23-8-11-26(12-9-23)55-16-6-7-32(52)51-20-33(53)50(5-2)36-35(51)43-19-31(48-36)28-13-15-30(47-22(28)3)34-45-21-46-49-34/h8-15,17,19,21,27H,4-7,16,18,20H2,1-3H3,(H,44,54)(H,45,46,49)/t27-/m0/s1.
What are the key properties of (2S)-2-[4-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]-4-oxobutoxy]phenyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]butanamide?
(2S)-2-[4-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]-4-oxobutoxy]phenyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 759.77 g/mol, XLogP of 6.16, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]-4-oxobutoxy]phenyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 153291454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).