13-(difluoromethyl)-4-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-11-methyl-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

C25H19F2N5O3S — CID 19589159

IUPAC13-(difluoromethyl)-4-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-11-methyl-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
SMILESCCOc1ccc(OCc2ccc(-c3nc4c5sc6nc(C(F)F)cc(C)c6c5ncn4n3)o2)cc1
InChIInChI=1S/C25H19F2N5O3S/c1-3-33-14-4-6-15(7-5-14)34-11-16-8-9-18(35-16)23-30-24-21-20(28-12-32(24)31-23)19-13(2)10-17(22(26)27)29-25(19)36-21/h4-10,12,22H,3,11H2,1-2H3
InChIKeyPWHNTTQNLNURHF-UHFFFAOYSA-N
MW507.52 g/mol
LogP6.37
Rot. Bonds7

About 13-(difluoromethyl)-4-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-11-methyl-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)-4-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-11-methyl-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 19589159) has the molecular formula C25H19F2N5O3S and a molecular weight of 507.52 g/mol. Its IUPAC name is 13-(difluoromethyl)-4-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-11-methyl-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)-4-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-11-methyl-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 CID19589159
Molecular FormulaC25H19F2N5O3S
Molecular Weight507.52 g/mol
Exact Mass507.12
IUPAC Name13-(difluoromethyl)-4-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-11-methyl-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
SMILESCCOc1ccc(OCc2ccc(-c3nc4c5sc6nc(C(F)F)cc(C)c6c5ncn4n3)o2)cc1
InChIInChI=1S/C25H19F2N5O3S/c1-3-33-14-4-6-15(7-5-14)34-11-16-8-9-18(35-16)23-30-24-21-20(28-12-32(24)31-23)19-13(2)10-17(22(26)27)29-25(19)36-21/h4-10,12,22H,3,11H2,1-2H3
InChIKeyPWHNTTQNLNURHF-UHFFFAOYSA-N
XLogP6.37
TPSA87.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.52
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 13-(difluoromethyl)-4-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-11-methyl-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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Related Compounds

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CID 19589111
CID 19589111
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CID 19589243
CID 19589243
CID 19589282
CID 19589282
CID 19589785
CID 19589785
CID 19589830
CID 19589830
CID 19589849
CID 19589849
CID 19589855
CID 19589855
CID 19589865
CID 19589865
CID 19589871
CID 19589871
CID 19589928
CID 19589928

Frequently Asked Questions

What is the IUPAC name of 13-(difluoromethyl)-4-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-11-methyl-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)-4-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-11-methyl-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 19589159) is 13-(difluoromethyl)-4-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-11-methyl-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)-4-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-11-methyl-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)-4-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-11-methyl-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 CCOc1ccc(OCc2ccc(-c3nc4c5sc6nc(C(F)F)cc(C)c6c5ncn4n3)o2)cc1.
What is the InChIKey of 13-(difluoromethyl)-4-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-11-methyl-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 PWHNTTQNLNURHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N5O3S/c1-3-33-14-4-6-15(7-5-14)34-11-16-8-9-18(35-16)23-30-24-21-20(28-12-32(24)31-23)19-13(2)10-17(22(26)27)29-25(19)36-21/h4-10,12,22H,3,11H2,1-2H3.
What are the key properties of 13-(difluoromethyl)-4-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-11-methyl-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)-4-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-11-methyl-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 507.52 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(difluoromethyl)-4-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-11-methyl-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 19589159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).