13-(difluoromethyl)-4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-11-phenyl-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

C22H13F4N7S — CID 19589639

IUPAC13-(difluoromethyl)-4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-11-phenyl-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(-c2nc3c4sc5nc(C(F)F)cc(-c6ccccc6)c5c4ncn3n2)nn1C(F)F
InChIInChI=1S/C22H13F4N7S/c1-10-7-14(30-33(10)22(25)26)19-29-20-17-16(27-9-32(20)31-19)15-12(11-5-3-2-4-6-11)8-13(18(23)24)28-21(15)34-17/h2-9,18,22H,1H3
InChIKeyDLRPFHXKZJZOLN-UHFFFAOYSA-N
MW483.45 g/mol
LogP6.06
Rot. Bonds4

About 13-(difluoromethyl)-4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-11-phenyl-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-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-11-phenyl-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 19589639) has the molecular formula C22H13F4N7S and a molecular weight of 483.45 g/mol. Its IUPAC name is 13-(difluoromethyl)-4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-11-phenyl-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-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-11-phenyl-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 CID19589639
Molecular FormulaC22H13F4N7S
Molecular Weight483.45 g/mol
Exact Mass483.09
IUPAC Name13-(difluoromethyl)-4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-11-phenyl-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(-c2nc3c4sc5nc(C(F)F)cc(-c6ccccc6)c5c4ncn3n2)nn1C(F)F
InChIInChI=1S/C22H13F4N7S/c1-10-7-14(30-33(10)22(25)26)19-29-20-17-16(27-9-32(20)31-19)15-12(11-5-3-2-4-6-11)8-13(18(23)24)28-21(15)34-17/h2-9,18,22H,1H3
InChIKeyDLRPFHXKZJZOLN-UHFFFAOYSA-N
XLogP6.06
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.45
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 13-(difluoromethyl)-4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-11-phenyl-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-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-11-phenyl-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-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-11-phenyl-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 19589639) is 13-(difluoromethyl)-4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-11-phenyl-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-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-11-phenyl-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-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-11-phenyl-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(-c2nc3c4sc5nc(C(F)F)cc(-c6ccccc6)c5c4ncn3n2)nn1C(F)F.
What is the InChIKey of 13-(difluoromethyl)-4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-11-phenyl-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 DLRPFHXKZJZOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F4N7S/c1-10-7-14(30-33(10)22(25)26)19-29-20-17-16(27-9-32(20)31-19)15-12(11-5-3-2-4-6-11)8-13(18(23)24)28-21(15)34-17/h2-9,18,22H,1H3.
What are the key properties of 13-(difluoromethyl)-4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-11-phenyl-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-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-11-phenyl-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 483.45 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(difluoromethyl)-4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-11-phenyl-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 19589639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).