13-(difluoromethyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-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

C18H14F2N8O2S — CID 19589998

IUPAC13-(difluoromethyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-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
SMILESCc1nn(Cc2nc3c4sc5nc(C(F)F)cc(C)c5c4ncn3n2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H14F2N8O2S/c1-7-4-10(16(19)20)22-18-12(7)13-15(31-18)17-23-11(25-27(17)6-21-13)5-26-9(3)14(28(29)30)8(2)24-26/h4,6,16H,5H2,1-3H3
InChIKeyWQTUJCVJRMJOFL-UHFFFAOYSA-N
MW444.43 g/mol
LogP3.90
Rot. Bonds4

About 13-(difluoromethyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-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-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-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 19589998) has the molecular formula C18H14F2N8O2S and a molecular weight of 444.43 g/mol. Its IUPAC name is 13-(difluoromethyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-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-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-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 CID19589998
Molecular FormulaC18H14F2N8O2S
Molecular Weight444.43 g/mol
Exact Mass444.09
IUPAC Name13-(difluoromethyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-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
SMILESCc1nn(Cc2nc3c4sc5nc(C(F)F)cc(C)c5c4ncn3n2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H14F2N8O2S/c1-7-4-10(16(19)20)22-18-12(7)13-15(31-18)17-23-11(25-27(17)6-21-13)5-26-9(3)14(28(29)30)8(2)24-26/h4,6,16H,5H2,1-3H3
InChIKeyWQTUJCVJRMJOFL-UHFFFAOYSA-N
XLogP3.90
TPSA116.93 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 13-(difluoromethyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-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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Related Compounds

4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-13-(difluoromethyl)-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 19590283
4-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-11,13-dimethyl-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 19589134
13-(difluoromethyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-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 19590430
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-11,13-dimethyl-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 19500001
11-methyl-4-[(3-methyl-4-nitropyrazol-1-yl)methyl]-13-(trifluoromethyl)-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 19498145
13-(difluoromethyl)-11-methyl-4-[(4-phenylphenoxy)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 19589802
13-(difluoromethyl)-11-methyl-4-[(2R)-1-piperidin-1-ylpropan-2-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 92902933
4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-13-(difluoromethyl)-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 19590286
11-methyl-4-[2-(4-nitropyrazol-1-yl)ethyl]-13-(trifluoromethyl)-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 19498099
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 17022275
13-(difluoromethyl)-4-[5-(4-ethoxyphenyl)pyrazolidin-3-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 75543704
4-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-11,13-dimethyl-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 19590153

Frequently Asked Questions

What is the IUPAC name of 13-(difluoromethyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-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-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-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 19589998) is 13-(difluoromethyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-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-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-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-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-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 Cc1nn(Cc2nc3c4sc5nc(C(F)F)cc(C)c5c4ncn3n2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 13-(difluoromethyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-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 WQTUJCVJRMJOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N8O2S/c1-7-4-10(16(19)20)22-18-12(7)13-15(31-18)17-23-11(25-27(17)6-21-13)5-26-9(3)14(28(29)30)8(2)24-26/h4,6,16H,5H2,1-3H3.
What are the key properties of 13-(difluoromethyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-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-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-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 444.43 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(difluoromethyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-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 19589998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).