13-(difluoromethyl)-11-methyl-4-(5-methyl-1H-pyrazol-3-yl)-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

C16H11F2N7S — CID 19589968

IUPAC13-(difluoromethyl)-11-methyl-4-(5-methyl-1H-pyrazol-3-yl)-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(C)c5c4ncn3n2)n[nH]1
InChIInChI=1S/C16H11F2N7S/c1-6-3-8(13(17)18)20-16-10(6)11-12(26-16)15-21-14(24-25(15)5-19-11)9-4-7(2)22-23-9/h3-5,13H,1-2H3,(H,22,23)
InChIKeyCBPXZJMOTSCOOT-UHFFFAOYSA-N
MW371.38 g/mol
LogP3.83
Rot. Bonds2

About 13-(difluoromethyl)-11-methyl-4-(5-methyl-1H-pyrazol-3-yl)-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)-11-methyl-4-(5-methyl-1H-pyrazol-3-yl)-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 19589968) has the molecular formula C16H11F2N7S and a molecular weight of 371.38 g/mol. Its IUPAC name is 13-(difluoromethyl)-11-methyl-4-(5-methyl-1H-pyrazol-3-yl)-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)-11-methyl-4-(5-methyl-1H-pyrazol-3-yl)-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 CID19589968
Molecular FormulaC16H11F2N7S
Molecular Weight371.38 g/mol
Exact Mass371.08
IUPAC Name13-(difluoromethyl)-11-methyl-4-(5-methyl-1H-pyrazol-3-yl)-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(C)c5c4ncn3n2)n[nH]1
InChIInChI=1S/C16H11F2N7S/c1-6-3-8(13(17)18)20-16-10(6)11-12(26-16)15-21-14(24-25(15)5-19-11)9-4-7(2)22-23-9/h3-5,13H,1-2H3,(H,22,23)
InChIKeyCBPXZJMOTSCOOT-UHFFFAOYSA-N
XLogP3.83
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 13-(difluoromethyl)-11-methyl-4-(5-methyl-1H-pyrazol-3-yl)-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)-11-methyl-4-(5-methyl-1H-pyrazol-3-yl)-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)-11-methyl-4-(5-methyl-1H-pyrazol-3-yl)-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 19589968) is 13-(difluoromethyl)-11-methyl-4-(5-methyl-1H-pyrazol-3-yl)-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)-11-methyl-4-(5-methyl-1H-pyrazol-3-yl)-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)-11-methyl-4-(5-methyl-1H-pyrazol-3-yl)-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(C)c5c4ncn3n2)n[nH]1.
What is the InChIKey of 13-(difluoromethyl)-11-methyl-4-(5-methyl-1H-pyrazol-3-yl)-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 CBPXZJMOTSCOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N7S/c1-6-3-8(13(17)18)20-16-10(6)11-12(26-16)15-21-14(24-25(15)5-19-11)9-4-7(2)22-23-9/h3-5,13H,1-2H3,(H,22,23).
What are the key properties of 13-(difluoromethyl)-11-methyl-4-(5-methyl-1H-pyrazol-3-yl)-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)-11-methyl-4-(5-methyl-1H-pyrazol-3-yl)-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 371.38 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(difluoromethyl)-11-methyl-4-(5-methyl-1H-pyrazol-3-yl)-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 19589968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).