(3,5-difluorophenyl) 2-(1,2-diamino-2-iminoethylidene)-5-propan-2-yl-3-(pyridin-4-ylmethyl)-1H-imidazole-4-sulfonate

C20H22F2N6O3S — CID 174338132

IUPAC(3,5-difluorophenyl) 2-(1,2-diamino-2-iminoethylidene)-5-propan-2-yl-3-(pyridin-4-ylmethyl)-1H-imidazole-4-sulfonate
SMILES[H]/N=C(\N)C(N)=C1NC(C(C)C)=C(S(=O)(=O)Oc2cc(F)cc(F)c2)N1Cc1ccncc1
InChIInChI=1S/C20H22F2N6O3S/c1-11(2)17-20(32(29,30)31-15-8-13(21)7-14(22)9-15)28(10-12-3-5-26-6-4-12)19(27-17)16(23)18(24)25/h3-9,11,27H,10,23H2,1-2H3,(H3,24,25)
InChIKeyQDOSALNQNIEYPQ-UHFFFAOYSA-N
MW464.50 g/mol
LogP2.06
Rot. Bonds7

About (3,5-difluorophenyl) 2-(1,2-diamino-2-iminoethylidene)-5-propan-2-yl-3-(pyridin-4-ylmethyl)-1H-imidazole-4-sulfonate

(3,5-difluorophenyl) 2-(1,2-diamino-2-iminoethylidene)-5-propan-2-yl-3-(pyridin-4-ylmethyl)-1H-imidazole-4-sulfonate (PubChem CID 174338132) has the molecular formula C20H22F2N6O3S and a molecular weight of 464.50 g/mol. Its IUPAC name is (3,5-difluorophenyl) 2-(1,2-diamino-2-iminoethylidene)-5-propan-2-yl-3-(pyridin-4-ylmethyl)-1H-imidazole-4-sulfonate.

Molecular Properties

Compound Name(3,5-difluorophenyl) 2-(1,2-diamino-2-iminoethylidene)-5-propan-2-yl-3-(pyridin-4-ylmethyl)-1H-imidazole-4-sulfonate
PubChem CID174338132
Molecular FormulaC20H22F2N6O3S
Molecular Weight464.50 g/mol
Exact Mass464.14
IUPAC Name(3,5-difluorophenyl) 2-(1,2-diamino-2-iminoethylidene)-5-propan-2-yl-3-(pyridin-4-ylmethyl)-1H-imidazole-4-sulfonate
SMILES[H]/N=C(\N)C(N)=C1NC(C(C)C)=C(S(=O)(=O)Oc2cc(F)cc(F)c2)N1Cc1ccncc1
InChIInChI=1S/C20H22F2N6O3S/c1-11(2)17-20(32(29,30)31-15-8-13(21)7-14(22)9-15)28(10-12-3-5-26-6-4-12)19(27-17)16(23)18(24)25/h3-9,11,27H,10,23H2,1-2H3,(H3,24,25)
InChIKeyQDOSALNQNIEYPQ-UHFFFAOYSA-N
XLogP2.06
TPSA147.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl) 2-(1,2-diamino-2-iminoethylidene)-5-propan-2-yl-3-(pyridin-4-ylmethyl)-1H-imidazole-4-sulfonate?
The IUPAC name of (3,5-difluorophenyl) 2-(1,2-diamino-2-iminoethylidene)-5-propan-2-yl-3-(pyridin-4-ylmethyl)-1H-imidazole-4-sulfonate (CID 174338132) is (3,5-difluorophenyl) 2-(1,2-diamino-2-iminoethylidene)-5-propan-2-yl-3-(pyridin-4-ylmethyl)-1H-imidazole-4-sulfonate.
What is the SMILES notation for (3,5-difluorophenyl) 2-(1,2-diamino-2-iminoethylidene)-5-propan-2-yl-3-(pyridin-4-ylmethyl)-1H-imidazole-4-sulfonate?
The canonical SMILES for (3,5-difluorophenyl) 2-(1,2-diamino-2-iminoethylidene)-5-propan-2-yl-3-(pyridin-4-ylmethyl)-1H-imidazole-4-sulfonate is [H]/N=C(\N)C(N)=C1NC(C(C)C)=C(S(=O)(=O)Oc2cc(F)cc(F)c2)N1Cc1ccncc1.
What is the InChIKey of (3,5-difluorophenyl) 2-(1,2-diamino-2-iminoethylidene)-5-propan-2-yl-3-(pyridin-4-ylmethyl)-1H-imidazole-4-sulfonate?
The InChIKey is QDOSALNQNIEYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O3S/c1-11(2)17-20(32(29,30)31-15-8-13(21)7-14(22)9-15)28(10-12-3-5-26-6-4-12)19(27-17)16(23)18(24)25/h3-9,11,27H,10,23H2,1-2H3,(H3,24,25).
What are the key properties of (3,5-difluorophenyl) 2-(1,2-diamino-2-iminoethylidene)-5-propan-2-yl-3-(pyridin-4-ylmethyl)-1H-imidazole-4-sulfonate?
(3,5-difluorophenyl) 2-(1,2-diamino-2-iminoethylidene)-5-propan-2-yl-3-(pyridin-4-ylmethyl)-1H-imidazole-4-sulfonate has a molecular weight of 464.50 g/mol, XLogP of 2.06, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl) 2-(1,2-diamino-2-iminoethylidene)-5-propan-2-yl-3-(pyridin-4-ylmethyl)-1H-imidazole-4-sulfonate is sourced from PubChem (CID 174338132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).