13-(difluoromethyl)-11-methyl-4-[5-[(4-methylphenoxy)methyl]furan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene

C24H17F2N5O2S — CID 19590227

IUPAC13-(difluoromethyl)-11-methyl-4-[5-[(4-methylphenoxy)methyl]furan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
SMILESCc1ccc(OCc2ccc(-c3nc4c5sc6nc(C(F)F)cc(C)c6c5ncn4n3)o2)cc1
InChIInChI=1S/C24H17F2N5O2S/c1-12-3-5-14(6-4-12)32-10-15-7-8-17(33-15)22-29-23-20-19(27-11-31(23)30-22)18-13(2)9-16(21(25)26)28-24(18)34-20/h3-9,11,21H,10H2,1-2H3
InChIKeyMRJQOGOTDCNTJP-UHFFFAOYSA-N
MW477.50 g/mol
LogP6.28
Rot. Bonds5

About 13-(difluoromethyl)-11-methyl-4-[5-[(4-methylphenoxy)methyl]furan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene

13-(difluoromethyl)-11-methyl-4-[5-[(4-methylphenoxy)methyl]furan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene (PubChem CID 19590227) has the molecular formula C24H17F2N5O2S and a molecular weight of 477.50 g/mol. Its IUPAC name is 13-(difluoromethyl)-11-methyl-4-[5-[(4-methylphenoxy)methyl]furan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene.

Molecular Properties

Compound Name13-(difluoromethyl)-11-methyl-4-[5-[(4-methylphenoxy)methyl]furan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
PubChem CID19590227
Molecular FormulaC24H17F2N5O2S
Molecular Weight477.50 g/mol
Exact Mass477.11
IUPAC Name13-(difluoromethyl)-11-methyl-4-[5-[(4-methylphenoxy)methyl]furan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
SMILESCc1ccc(OCc2ccc(-c3nc4c5sc6nc(C(F)F)cc(C)c6c5ncn4n3)o2)cc1
InChIInChI=1S/C24H17F2N5O2S/c1-12-3-5-14(6-4-12)32-10-15-7-8-17(33-15)22-29-23-20-19(27-11-31(23)30-22)18-13(2)9-16(21(25)26)28-24(18)34-20/h3-9,11,21H,10H2,1-2H3
InChIKeyMRJQOGOTDCNTJP-UHFFFAOYSA-N
XLogP6.28
TPSA78.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.50
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 13-(difluoromethyl)-11-methyl-4-[5-[(4-methylphenoxy)methyl]furan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(difluoromethyl)-11-methyl-4-[5-[(4-methylphenoxy)methyl]furan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The IUPAC name of 13-(difluoromethyl)-11-methyl-4-[5-[(4-methylphenoxy)methyl]furan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene (CID 19590227) is 13-(difluoromethyl)-11-methyl-4-[5-[(4-methylphenoxy)methyl]furan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene.
What is the SMILES notation for 13-(difluoromethyl)-11-methyl-4-[5-[(4-methylphenoxy)methyl]furan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The canonical SMILES for 13-(difluoromethyl)-11-methyl-4-[5-[(4-methylphenoxy)methyl]furan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene is Cc1ccc(OCc2ccc(-c3nc4c5sc6nc(C(F)F)cc(C)c6c5ncn4n3)o2)cc1.
What is the InChIKey of 13-(difluoromethyl)-11-methyl-4-[5-[(4-methylphenoxy)methyl]furan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The InChIKey is MRJQOGOTDCNTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N5O2S/c1-12-3-5-14(6-4-12)32-10-15-7-8-17(33-15)22-29-23-20-19(27-11-31(23)30-22)18-13(2)9-16(21(25)26)28-24(18)34-20/h3-9,11,21H,10H2,1-2H3.
What are the key properties of 13-(difluoromethyl)-11-methyl-4-[5-[(4-methylphenoxy)methyl]furan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
13-(difluoromethyl)-11-methyl-4-[5-[(4-methylphenoxy)methyl]furan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene has a molecular weight of 477.50 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(difluoromethyl)-11-methyl-4-[5-[(4-methylphenoxy)methyl]furan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene is sourced from PubChem (CID 19590227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).