N-[(1S)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-1-(4-fluoro-3-methylphenyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide

C26H28F3N7O5 — CID 178028356

IUPACN-[(1S)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-1-(4-fluoro-3-methylphenyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
SMILESCCc1nonc1C(=O)N[C@H](C(=O)Nc1cc([C@@H](COC)N2CC(F)(F)CNC2=O)ccn1)c1ccc(F)c(C)c1
InChIInChI=1S/C26H28F3N7O5/c1-4-18-22(35-41-34-18)24(38)33-21(16-5-6-17(27)14(2)9-16)23(37)32-20-10-15(7-8-30-20)19(11-40-3)36-13-26(28,29)12-31-25(36)39/h5-10,19,21H,4,11-13H2,1-3H3,(H,31,39)(H,33,38)(H,30,32,37)/t19-,21+/m1/s1
InChIKeyVNYMXQWNUAACLM-CTNGQTDRSA-N
MW575.55 g/mol
LogP2.93
Rot. Bonds10

About N-[(1S)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-1-(4-fluoro-3-methylphenyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide

N-[(1S)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-1-(4-fluoro-3-methylphenyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 178028356) has the molecular formula C26H28F3N7O5 and a molecular weight of 575.55 g/mol. Its IUPAC name is N-[(1S)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-1-(4-fluoro-3-methylphenyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-1-(4-fluoro-3-methylphenyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID178028356
Molecular FormulaC26H28F3N7O5
Molecular Weight575.55 g/mol
Exact Mass575.21
IUPAC NameN-[(1S)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-1-(4-fluoro-3-methylphenyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
SMILESCCc1nonc1C(=O)N[C@H](C(=O)Nc1cc([C@@H](COC)N2CC(F)(F)CNC2=O)ccn1)c1ccc(F)c(C)c1
InChIInChI=1S/C26H28F3N7O5/c1-4-18-22(35-41-34-18)24(38)33-21(16-5-6-17(27)14(2)9-16)23(37)32-20-10-15(7-8-30-20)19(11-40-3)36-13-26(28,29)12-31-25(36)39/h5-10,19,21H,4,11-13H2,1-3H3,(H,31,39)(H,33,38)(H,30,32,37)/t19-,21+/m1/s1
InChIKeyVNYMXQWNUAACLM-CTNGQTDRSA-N
XLogP2.93
TPSA151.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.55
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-1-(4-fluoro-3-methylphenyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-1-(4-fluoro-3-methylphenyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(1S)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-1-(4-fluoro-3-methylphenyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide (CID 178028356) is N-[(1S)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-1-(4-fluoro-3-methylphenyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-1-(4-fluoro-3-methylphenyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(1S)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-1-(4-fluoro-3-methylphenyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide is CCc1nonc1C(=O)N[C@H](C(=O)Nc1cc([C@@H](COC)N2CC(F)(F)CNC2=O)ccn1)c1ccc(F)c(C)c1.
What is the InChIKey of N-[(1S)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-1-(4-fluoro-3-methylphenyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is VNYMXQWNUAACLM-CTNGQTDRSA-N. The full InChI is InChI=1S/C26H28F3N7O5/c1-4-18-22(35-41-34-18)24(38)33-21(16-5-6-17(27)14(2)9-16)23(37)32-20-10-15(7-8-30-20)19(11-40-3)36-13-26(28,29)12-31-25(36)39/h5-10,19,21H,4,11-13H2,1-3H3,(H,31,39)(H,33,38)(H,30,32,37)/t19-,21+/m1/s1.
What are the key properties of N-[(1S)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-1-(4-fluoro-3-methylphenyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
N-[(1S)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-1-(4-fluoro-3-methylphenyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 575.55 g/mol, XLogP of 2.93, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-1-(4-fluoro-3-methylphenyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 178028356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).