3-[[6-amino-3-cyano-4-[3-fluoro-4-(oxolan-3-yloxy)phenyl]-5-isocyano-2-pyridinyl]sulfanylmethyl]benzamide

C25H20FN5O3S — CID 58115941

IUPAC3-[[6-amino-3-cyano-4-[3-fluoro-4-(oxolan-3-yloxy)phenyl]-5-isocyano-2-pyridinyl]sulfanylmethyl]benzamide
SMILES[C-]#[N+]c1c(N)nc(SCc2cccc(C(N)=O)c2)c(C#N)c1-c1ccc(OC2CCOC2)c(F)c1
InChIInChI=1S/C25H20FN5O3S/c1-30-22-21(15-5-6-20(19(26)10-15)34-17-7-8-33-12-17)18(11-27)25(31-23(22)28)35-13-14-3-2-4-16(9-14)24(29)32/h2-6,9-10,17H,7-8,12-13H2,(H2,28,31)(H2,29,32)
InChIKeyDGSSPDMLGKCOCR-UHFFFAOYSA-N
MW489.53 g/mol
LogP4.45
Rot. Bonds7

About 3-[[6-amino-3-cyano-4-[3-fluoro-4-(oxolan-3-yloxy)phenyl]-5-isocyano-2-pyridinyl]sulfanylmethyl]benzamide

3-[[6-amino-3-cyano-4-[3-fluoro-4-(oxolan-3-yloxy)phenyl]-5-isocyano-2-pyridinyl]sulfanylmethyl]benzamide (PubChem CID 58115941) has the molecular formula C25H20FN5O3S and a molecular weight of 489.53 g/mol. Its IUPAC name is 3-[[6-amino-3-cyano-4-[3-fluoro-4-(oxolan-3-yloxy)phenyl]-5-isocyano-2-pyridinyl]sulfanylmethyl]benzamide.

Molecular Properties

Compound Name3-[[6-amino-3-cyano-4-[3-fluoro-4-(oxolan-3-yloxy)phenyl]-5-isocyano-2-pyridinyl]sulfanylmethyl]benzamide
PubChem CID58115941
Molecular FormulaC25H20FN5O3S
Molecular Weight489.53 g/mol
Exact Mass489.13
IUPAC Name3-[[6-amino-3-cyano-4-[3-fluoro-4-(oxolan-3-yloxy)phenyl]-5-isocyano-2-pyridinyl]sulfanylmethyl]benzamide
SMILES[C-]#[N+]c1c(N)nc(SCc2cccc(C(N)=O)c2)c(C#N)c1-c1ccc(OC2CCOC2)c(F)c1
InChIInChI=1S/C25H20FN5O3S/c1-30-22-21(15-5-6-20(19(26)10-15)34-17-7-8-33-12-17)18(11-27)25(31-23(22)28)35-13-14-3-2-4-16(9-14)24(29)32/h2-6,9-10,17H,7-8,12-13H2,(H2,28,31)(H2,29,32)
InChIKeyDGSSPDMLGKCOCR-UHFFFAOYSA-N
XLogP4.45
TPSA128.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-amino-3-cyano-4-[3-fluoro-4-(oxolan-3-yloxy)phenyl]-5-isocyano-2-pyridinyl]sulfanylmethyl]benzamide?
The IUPAC name of 3-[[6-amino-3-cyano-4-[3-fluoro-4-(oxolan-3-yloxy)phenyl]-5-isocyano-2-pyridinyl]sulfanylmethyl]benzamide (CID 58115941) is 3-[[6-amino-3-cyano-4-[3-fluoro-4-(oxolan-3-yloxy)phenyl]-5-isocyano-2-pyridinyl]sulfanylmethyl]benzamide.
What is the SMILES notation for 3-[[6-amino-3-cyano-4-[3-fluoro-4-(oxolan-3-yloxy)phenyl]-5-isocyano-2-pyridinyl]sulfanylmethyl]benzamide?
The canonical SMILES for 3-[[6-amino-3-cyano-4-[3-fluoro-4-(oxolan-3-yloxy)phenyl]-5-isocyano-2-pyridinyl]sulfanylmethyl]benzamide is [C-]#[N+]c1c(N)nc(SCc2cccc(C(N)=O)c2)c(C#N)c1-c1ccc(OC2CCOC2)c(F)c1.
What is the InChIKey of 3-[[6-amino-3-cyano-4-[3-fluoro-4-(oxolan-3-yloxy)phenyl]-5-isocyano-2-pyridinyl]sulfanylmethyl]benzamide?
The InChIKey is DGSSPDMLGKCOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O3S/c1-30-22-21(15-5-6-20(19(26)10-15)34-17-7-8-33-12-17)18(11-27)25(31-23(22)28)35-13-14-3-2-4-16(9-14)24(29)32/h2-6,9-10,17H,7-8,12-13H2,(H2,28,31)(H2,29,32).
What are the key properties of 3-[[6-amino-3-cyano-4-[3-fluoro-4-(oxolan-3-yloxy)phenyl]-5-isocyano-2-pyridinyl]sulfanylmethyl]benzamide?
3-[[6-amino-3-cyano-4-[3-fluoro-4-(oxolan-3-yloxy)phenyl]-5-isocyano-2-pyridinyl]sulfanylmethyl]benzamide has a molecular weight of 489.53 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-amino-3-cyano-4-[3-fluoro-4-(oxolan-3-yloxy)phenyl]-5-isocyano-2-pyridinyl]sulfanylmethyl]benzamide is sourced from PubChem (CID 58115941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).