3-(aminomethylsulfanyl)-N-[2-[3-(difluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]-5-fluoro-4-(methylideneamino)benzamide

About 3-(aminomethylsulfanyl)-N-[2-[3-(difluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]-5-fluoro-4-(methylideneamino)benzamide

3-(aminomethylsulfanyl)-N-[2-[3-(difluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]-5-fluoro-4-(methylideneamino)benzamide (PubChem CID 164911066) has the molecular formula C26H24F4N4O2S and a molecular weight of 532.56 g/mol. Its IUPAC name is 3-(aminomethylsulfanyl)-N-[2-[3-(difluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]-5-fluoro-4-(methylideneamino)benzamide.

Molecular Properties

Compound Name	3-(aminomethylsulfanyl)-N-[2-[3-(difluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]-5-fluoro-4-(methylideneamino)benzamide
PubChem CID	164911066
Molecular Formula	C26H24F4N4O2S
Molecular Weight	532.56 g/mol
Exact Mass	532.16
IUPAC Name	3-(aminomethylsulfanyl)-N-[2-[3-(difluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]-5-fluoro-4-(methylideneamino)benzamide
SMILES	C=Nc1c(F)cc(C(=O)NCCc2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C)C(F)F)cc1SCN
InChI	InChI=1S/C26H24F4N4O2S/c1-26(25(29)30)12-36-23-18(26)11-17(34-21(23)14-3-5-16(27)6-4-14)7-8-33-24(35)15-9-19(28)22(32-2)20(10-15)37-13-31/h3-6,9-11,25H,2,7-8,12-13,31H2,1H3,(H,33,35)
InChIKey	IKLWVFKFJSOBIC-UHFFFAOYSA-N
XLogP	5.25
TPSA	89.60 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.56
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethylsulfanyl)-N-[2-[3-(difluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]-5-fluoro-4-(methylideneamino)benzamide?

The IUPAC name of 3-(aminomethylsulfanyl)-N-[2-[3-(difluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]-5-fluoro-4-(methylideneamino)benzamide (CID 164911066) is 3-(aminomethylsulfanyl)-N-[2-[3-(difluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]-5-fluoro-4-(methylideneamino)benzamide.

What is the SMILES notation for 3-(aminomethylsulfanyl)-N-[2-[3-(difluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]-5-fluoro-4-(methylideneamino)benzamide?

The canonical SMILES for 3-(aminomethylsulfanyl)-N-[2-[3-(difluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]-5-fluoro-4-(methylideneamino)benzamide is C=Nc1c(F)cc(C(=O)NCCc2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C)C(F)F)cc1SCN.

What is the InChIKey of 3-(aminomethylsulfanyl)-N-[2-[3-(difluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]-5-fluoro-4-(methylideneamino)benzamide?

The InChIKey is IKLWVFKFJSOBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N4O2S/c1-26(25(29)30)12-36-23-18(26)11-17(34-21(23)14-3-5-16(27)6-4-14)7-8-33-24(35)15-9-19(28)22(32-2)20(10-15)37-13-31/h3-6,9-11,25H,2,7-8,12-13,31H2,1H3,(H,33,35).

What are the key properties of 3-(aminomethylsulfanyl)-N-[2-[3-(difluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]-5-fluoro-4-(methylideneamino)benzamide?

3-(aminomethylsulfanyl)-N-[2-[3-(difluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]-5-fluoro-4-(methylideneamino)benzamide has a molecular weight of 532.56 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(aminomethylsulfanyl)-N-[2-[3-(difluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]-5-fluoro-4-(methylideneamino)benzamide is sourced from PubChem (CID 164911066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).