13-(difluoromethyl)-4-[3-[(2,4-difluorophenoxy)methyl]phenyl]-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

C25H15F4N5OS — CID 19590197

IUPAC13-(difluoromethyl)-4-[3-[(2,4-difluorophenoxy)methyl]phenyl]-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(-c5cccc(COc6ccc(F)cc6F)c5)nc34)c12
InChIInChI=1S/C25H15F4N5OS/c1-12-7-17(22(28)29)31-25-19(12)20-21(36-25)24-32-23(33-34(24)11-30-20)14-4-2-3-13(8-14)10-35-18-6-5-15(26)9-16(18)27/h2-9,11,22H,10H2,1H3
InChIKeyZVAOOOFDKAIXKP-UHFFFAOYSA-N
MW509.49 g/mol
LogP6.66
Rot. Bonds5

About 13-(difluoromethyl)-4-[3-[(2,4-difluorophenoxy)methyl]phenyl]-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-[3-[(2,4-difluorophenoxy)methyl]phenyl]-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 19590197) has the molecular formula C25H15F4N5OS and a molecular weight of 509.49 g/mol. Its IUPAC name is 13-(difluoromethyl)-4-[3-[(2,4-difluorophenoxy)methyl]phenyl]-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-[3-[(2,4-difluorophenoxy)methyl]phenyl]-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 CID19590197
Molecular FormulaC25H15F4N5OS
Molecular Weight509.49 g/mol
Exact Mass509.09
IUPAC Name13-(difluoromethyl)-4-[3-[(2,4-difluorophenoxy)methyl]phenyl]-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(-c5cccc(COc6ccc(F)cc6F)c5)nc34)c12
InChIInChI=1S/C25H15F4N5OS/c1-12-7-17(22(28)29)31-25-19(12)20-21(36-25)24-32-23(33-34(24)11-30-20)14-4-2-3-13(8-14)10-35-18-6-5-15(26)9-16(18)27/h2-9,11,22H,10H2,1H3
InChIKeyZVAOOOFDKAIXKP-UHFFFAOYSA-N
XLogP6.66
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.49
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 13-(difluoromethyl)-4-[3-[(2,4-difluorophenoxy)methyl]phenyl]-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-[3-[(2,4-difluorophenoxy)methyl]phenyl]-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-[3-[(2,4-difluorophenoxy)methyl]phenyl]-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 19590197) is 13-(difluoromethyl)-4-[3-[(2,4-difluorophenoxy)methyl]phenyl]-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-[3-[(2,4-difluorophenoxy)methyl]phenyl]-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-[3-[(2,4-difluorophenoxy)methyl]phenyl]-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(-c5cccc(COc6ccc(F)cc6F)c5)nc34)c12.
What is the InChIKey of 13-(difluoromethyl)-4-[3-[(2,4-difluorophenoxy)methyl]phenyl]-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 ZVAOOOFDKAIXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F4N5OS/c1-12-7-17(22(28)29)31-25-19(12)20-21(36-25)24-32-23(33-34(24)11-30-20)14-4-2-3-13(8-14)10-35-18-6-5-15(26)9-16(18)27/h2-9,11,22H,10H2,1H3.
What are the key properties of 13-(difluoromethyl)-4-[3-[(2,4-difluorophenoxy)methyl]phenyl]-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-[3-[(2,4-difluorophenoxy)methyl]phenyl]-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 509.49 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(difluoromethyl)-4-[3-[(2,4-difluorophenoxy)methyl]phenyl]-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 19590197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).