1-[2-[2-amino-4-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-3-fluorobenzenecarboximidoyl]-1H-imidazol-5-yl]ethane-1,2-diol

C25H21F4N5O5S — CID 167601882

IUPAC1-[2-[2-amino-4-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-3-fluorobenzenecarboximidoyl]-1H-imidazol-5-yl]ethane-1,2-diol
SMILES[H]/N=C(\c1ncc(C(O)CO)[nH]1)c1ccc(-c2c(F)ccc(CS(=O)(=O)c3cc(F)cnc3OC)c2F)c(F)c1N
InChIInChI=1S/C25H21F4N5O5S/c1-39-25-18(6-12(26)7-33-25)40(37,38)10-11-2-5-15(27)19(20(11)28)13-3-4-14(22(30)21(13)29)23(31)24-32-8-16(34-24)17(36)9-35/h2-8,17,31,35-36H,9-10,30H2,1H3,(H,32,34)/b31-23-
InChIKeyJVVOQEWGLCSGFO-SXBRIOAWSA-N
MW579.53 g/mol
LogP3.03
Rot. Bonds9

About 1-[2-[2-amino-4-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-3-fluorobenzenecarboximidoyl]-1H-imidazol-5-yl]ethane-1,2-diol

1-[2-[2-amino-4-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-3-fluorobenzenecarboximidoyl]-1H-imidazol-5-yl]ethane-1,2-diol (PubChem CID 167601882) has the molecular formula C25H21F4N5O5S and a molecular weight of 579.53 g/mol. Its IUPAC name is 1-[2-[2-amino-4-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-3-fluorobenzenecarboximidoyl]-1H-imidazol-5-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[2-[2-amino-4-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-3-fluorobenzenecarboximidoyl]-1H-imidazol-5-yl]ethane-1,2-diol
PubChem CID167601882
Molecular FormulaC25H21F4N5O5S
Molecular Weight579.53 g/mol
Exact Mass579.12
IUPAC Name1-[2-[2-amino-4-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-3-fluorobenzenecarboximidoyl]-1H-imidazol-5-yl]ethane-1,2-diol
SMILES[H]/N=C(\c1ncc(C(O)CO)[nH]1)c1ccc(-c2c(F)ccc(CS(=O)(=O)c3cc(F)cnc3OC)c2F)c(F)c1N
InChIInChI=1S/C25H21F4N5O5S/c1-39-25-18(6-12(26)7-33-25)40(37,38)10-11-2-5-15(27)19(20(11)28)13-3-4-14(22(30)21(13)29)23(31)24-32-8-16(34-24)17(36)9-35/h2-8,17,31,35-36H,9-10,30H2,1H3,(H,32,34)/b31-23-
InChIKeyJVVOQEWGLCSGFO-SXBRIOAWSA-N
XLogP3.03
TPSA175.27 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.53
LogP ≤ 53.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-amino-4-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-3-fluorobenzenecarboximidoyl]-1H-imidazol-5-yl]ethane-1,2-diol?
The IUPAC name of 1-[2-[2-amino-4-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-3-fluorobenzenecarboximidoyl]-1H-imidazol-5-yl]ethane-1,2-diol (CID 167601882) is 1-[2-[2-amino-4-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-3-fluorobenzenecarboximidoyl]-1H-imidazol-5-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[2-[2-amino-4-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-3-fluorobenzenecarboximidoyl]-1H-imidazol-5-yl]ethane-1,2-diol?
The canonical SMILES for 1-[2-[2-amino-4-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-3-fluorobenzenecarboximidoyl]-1H-imidazol-5-yl]ethane-1,2-diol is [H]/N=C(\c1ncc(C(O)CO)[nH]1)c1ccc(-c2c(F)ccc(CS(=O)(=O)c3cc(F)cnc3OC)c2F)c(F)c1N.
What is the InChIKey of 1-[2-[2-amino-4-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-3-fluorobenzenecarboximidoyl]-1H-imidazol-5-yl]ethane-1,2-diol?
The InChIKey is JVVOQEWGLCSGFO-SXBRIOAWSA-N. The full InChI is InChI=1S/C25H21F4N5O5S/c1-39-25-18(6-12(26)7-33-25)40(37,38)10-11-2-5-15(27)19(20(11)28)13-3-4-14(22(30)21(13)29)23(31)24-32-8-16(34-24)17(36)9-35/h2-8,17,31,35-36H,9-10,30H2,1H3,(H,32,34)/b31-23-.
What are the key properties of 1-[2-[2-amino-4-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-3-fluorobenzenecarboximidoyl]-1H-imidazol-5-yl]ethane-1,2-diol?
1-[2-[2-amino-4-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-3-fluorobenzenecarboximidoyl]-1H-imidazol-5-yl]ethane-1,2-diol has a molecular weight of 579.53 g/mol, XLogP of 3.03, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-amino-4-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-3-fluorobenzenecarboximidoyl]-1H-imidazol-5-yl]ethane-1,2-diol is sourced from PubChem (CID 167601882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).