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

C19H15F4N7S — CID 19589840

IUPAC13-(difluoromethyl)-4-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-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(C(C)n5nc(C(F)F)cc5C)nc34)c12
InChIInChI=1S/C19H15F4N7S/c1-7-4-10(15(20)21)25-19-12(7)13-14(31-19)18-26-17(28-29(18)6-24-13)9(3)30-8(2)5-11(27-30)16(22)23/h4-6,9,15-16H,1-3H3
InChIKeyXWPPEGHHWSIZTJ-UHFFFAOYSA-N
MW449.44 g/mol
LogP5.19
Rot. Bonds4

About 13-(difluoromethyl)-4-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-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-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-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 19589840) has the molecular formula C19H15F4N7S and a molecular weight of 449.44 g/mol. Its IUPAC name is 13-(difluoromethyl)-4-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-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-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-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 CID19589840
Molecular FormulaC19H15F4N7S
Molecular Weight449.44 g/mol
Exact Mass449.10
IUPAC Name13-(difluoromethyl)-4-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-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(C(C)n5nc(C(F)F)cc5C)nc34)c12
InChIInChI=1S/C19H15F4N7S/c1-7-4-10(15(20)21)25-19-12(7)13-14(31-19)18-26-17(28-29(18)6-24-13)9(3)30-8(2)5-11(27-30)16(22)23/h4-6,9,15-16H,1-3H3
InChIKeyXWPPEGHHWSIZTJ-UHFFFAOYSA-N
XLogP5.19
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.44
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 13-(difluoromethyl)-4-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-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-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-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-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-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 19589840) is 13-(difluoromethyl)-4-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-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-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-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-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-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(C(C)n5nc(C(F)F)cc5C)nc34)c12.
What is the InChIKey of 13-(difluoromethyl)-4-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-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 XWPPEGHHWSIZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N7S/c1-7-4-10(15(20)21)25-19-12(7)13-14(31-19)18-26-17(28-29(18)6-24-13)9(3)30-8(2)5-11(27-30)16(22)23/h4-6,9,15-16H,1-3H3.
What are the key properties of 13-(difluoromethyl)-4-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-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-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-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 449.44 g/mol, XLogP of 5.19, 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-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-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 19589840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).