N'-[amino-[[2-[3-[5-(3-fluoro-5-sulfinamoylpyridine-2-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropyl]-5-(trifluoromethyl)phenyl]methyl]amino]ethanimidamide

C25H28F4N8O3S — CID 126737997

IUPACN'-[amino-[[2-[3-[5-(3-fluoro-5-sulfinamoylpyridine-2-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropyl]-5-(trifluoromethyl)phenyl]methyl]amino]ethanimidamide
SMILESC/C(N)=N/N(N)Cc1cc(C(F)(F)F)ccc1CCC(=O)N1CC2=C(C1)CN(C(=O)c1ncc(S(N)=O)cc1F)C2
InChIInChI=1S/C25H28F4N8O3S/c1-14(30)34-37(31)13-16-6-19(25(27,28)29)4-2-15(16)3-5-22(38)35-9-17-11-36(12-18(17)10-35)24(39)23-21(26)7-20(8-33-23)41(32)40/h2,4,6-8H,3,5,9-13,31-32H2,1H3,(H2,30,34)
InChIKeyFIYCRHVUSINIQN-UHFFFAOYSA-N
MW596.61 g/mol
LogP1.42
Rot. Bonds8

About N'-[amino-[[2-[3-[5-(3-fluoro-5-sulfinamoylpyridine-2-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropyl]-5-(trifluoromethyl)phenyl]methyl]amino]ethanimidamide

N'-[amino-[[2-[3-[5-(3-fluoro-5-sulfinamoylpyridine-2-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropyl]-5-(trifluoromethyl)phenyl]methyl]amino]ethanimidamide (PubChem CID 126737997) has the molecular formula C25H28F4N8O3S and a molecular weight of 596.61 g/mol. Its IUPAC name is N'-[amino-[[2-[3-[5-(3-fluoro-5-sulfinamoylpyridine-2-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropyl]-5-(trifluoromethyl)phenyl]methyl]amino]ethanimidamide.

Molecular Properties

Compound NameN'-[amino-[[2-[3-[5-(3-fluoro-5-sulfinamoylpyridine-2-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropyl]-5-(trifluoromethyl)phenyl]methyl]amino]ethanimidamide
PubChem CID126737997
Molecular FormulaC25H28F4N8O3S
Molecular Weight596.61 g/mol
Exact Mass596.19
IUPAC NameN'-[amino-[[2-[3-[5-(3-fluoro-5-sulfinamoylpyridine-2-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropyl]-5-(trifluoromethyl)phenyl]methyl]amino]ethanimidamide
SMILESC/C(N)=N/N(N)Cc1cc(C(F)(F)F)ccc1CCC(=O)N1CC2=C(C1)CN(C(=O)c1ncc(S(N)=O)cc1F)C2
InChIInChI=1S/C25H28F4N8O3S/c1-14(30)34-37(31)13-16-6-19(25(27,28)29)4-2-15(16)3-5-22(38)35-9-17-11-36(12-18(17)10-35)24(39)23-21(26)7-20(8-33-23)41(32)40/h2,4,6-8H,3,5,9-13,31-32H2,1H3,(H2,30,34)
InChIKeyFIYCRHVUSINIQN-UHFFFAOYSA-N
XLogP1.42
TPSA164.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.61
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-[amino-[[2-[3-[5-(3-fluoro-5-sulfinamoylpyridine-2-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropyl]-5-(trifluoromethyl)phenyl]methyl]amino]ethanimidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[amino-[[2-[3-[5-(3-fluoro-5-sulfinamoylpyridine-2-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropyl]-5-(trifluoromethyl)phenyl]methyl]amino]ethanimidamide?
The IUPAC name of N'-[amino-[[2-[3-[5-(3-fluoro-5-sulfinamoylpyridine-2-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropyl]-5-(trifluoromethyl)phenyl]methyl]amino]ethanimidamide (CID 126737997) is N'-[amino-[[2-[3-[5-(3-fluoro-5-sulfinamoylpyridine-2-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropyl]-5-(trifluoromethyl)phenyl]methyl]amino]ethanimidamide.
What is the SMILES notation for N'-[amino-[[2-[3-[5-(3-fluoro-5-sulfinamoylpyridine-2-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropyl]-5-(trifluoromethyl)phenyl]methyl]amino]ethanimidamide?
The canonical SMILES for N'-[amino-[[2-[3-[5-(3-fluoro-5-sulfinamoylpyridine-2-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropyl]-5-(trifluoromethyl)phenyl]methyl]amino]ethanimidamide is C/C(N)=N/N(N)Cc1cc(C(F)(F)F)ccc1CCC(=O)N1CC2=C(C1)CN(C(=O)c1ncc(S(N)=O)cc1F)C2.
What is the InChIKey of N'-[amino-[[2-[3-[5-(3-fluoro-5-sulfinamoylpyridine-2-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropyl]-5-(trifluoromethyl)phenyl]methyl]amino]ethanimidamide?
The InChIKey is FIYCRHVUSINIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4N8O3S/c1-14(30)34-37(31)13-16-6-19(25(27,28)29)4-2-15(16)3-5-22(38)35-9-17-11-36(12-18(17)10-35)24(39)23-21(26)7-20(8-33-23)41(32)40/h2,4,6-8H,3,5,9-13,31-32H2,1H3,(H2,30,34).
What are the key properties of N'-[amino-[[2-[3-[5-(3-fluoro-5-sulfinamoylpyridine-2-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropyl]-5-(trifluoromethyl)phenyl]methyl]amino]ethanimidamide?
N'-[amino-[[2-[3-[5-(3-fluoro-5-sulfinamoylpyridine-2-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropyl]-5-(trifluoromethyl)phenyl]methyl]amino]ethanimidamide has a molecular weight of 596.61 g/mol, XLogP of 1.42, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino-[[2-[3-[5-(3-fluoro-5-sulfinamoylpyridine-2-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropyl]-5-(trifluoromethyl)phenyl]methyl]amino]ethanimidamide is sourced from PubChem (CID 126737997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).