13-(difluoromethyl)-4-[5-[(2,4-difluorophenoxy)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

C23H13F4N5O2S — CID 19589871

IUPAC13-(difluoromethyl)-4-[5-[(2,4-difluorophenoxy)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
SMILESCc1cc(C(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6ccc(F)cc6F)o5)nc34)c12
InChIInChI=1S/C23H13F4N5O2S/c1-10-6-14(20(26)27)29-23-17(10)18-19(35-23)22-30-21(31-32(22)9-28-18)16-5-3-12(34-16)8-33-15-4-2-11(24)7-13(15)25/h2-7,9,20H,8H2,1H3
InChIKeyLNXSAOVNQQNAHR-UHFFFAOYSA-N
MW499.45 g/mol
LogP6.25
Rot. Bonds5

About 13-(difluoromethyl)-4-[5-[(2,4-difluorophenoxy)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-[(2,4-difluorophenoxy)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 19589871) has the molecular formula C23H13F4N5O2S and a molecular weight of 499.45 g/mol. Its IUPAC name is 13-(difluoromethyl)-4-[5-[(2,4-difluorophenoxy)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-[(2,4-difluorophenoxy)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 CID19589871
Molecular FormulaC23H13F4N5O2S
Molecular Weight499.45 g/mol
Exact Mass499.07
IUPAC Name13-(difluoromethyl)-4-[5-[(2,4-difluorophenoxy)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
SMILESCc1cc(C(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6ccc(F)cc6F)o5)nc34)c12
InChIInChI=1S/C23H13F4N5O2S/c1-10-6-14(20(26)27)29-23-17(10)18-19(35-23)22-30-21(31-32(22)9-28-18)16-5-3-12(34-16)8-33-15-4-2-11(24)7-13(15)25/h2-7,9,20H,8H2,1H3
InChIKeyLNXSAOVNQQNAHR-UHFFFAOYSA-N
XLogP6.25
TPSA78.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.45
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 13-(difluoromethyl)-4-[5-[(2,4-difluorophenoxy)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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Frequently Asked Questions

What is the IUPAC name of 13-(difluoromethyl)-4-[5-[(2,4-difluorophenoxy)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-[(2,4-difluorophenoxy)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 19589871) is 13-(difluoromethyl)-4-[5-[(2,4-difluorophenoxy)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-[(2,4-difluorophenoxy)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-[(2,4-difluorophenoxy)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 Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6ccc(F)cc6F)o5)nc34)c12.
What is the InChIKey of 13-(difluoromethyl)-4-[5-[(2,4-difluorophenoxy)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 LNXSAOVNQQNAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F4N5O2S/c1-10-6-14(20(26)27)29-23-17(10)18-19(35-23)22-30-21(31-32(22)9-28-18)16-5-3-12(34-16)8-33-15-4-2-11(24)7-13(15)25/h2-7,9,20H,8H2,1H3.
What are the key properties of 13-(difluoromethyl)-4-[5-[(2,4-difluorophenoxy)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-[(2,4-difluorophenoxy)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 499.45 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(difluoromethyl)-4-[5-[(2,4-difluorophenoxy)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 19589871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).