4-[(1S)-1-(4-chloropyrazol-1-yl)propyl]-11-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

C18H13ClF3N7S — CID 51617555

IUPAC4-[(1S)-1-(4-chloropyrazol-1-yl)propyl]-11-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
SMILESCC[C@@H](c1nc2c3sc4nc(C(F)(F)F)cc(C)c4c3ncn2n1)n1cc(Cl)cn1
InChIInChI=1S/C18H13ClF3N7S/c1-3-10(28-6-9(19)5-24-28)15-26-16-14-13(23-7-29(16)27-15)12-8(2)4-11(18(20,21)22)25-17(12)30-14/h4-7,10H,3H2,1-2H3/t10-/m0/s1
InChIKeyBPFKMYMNMIWLNL-JTQLQIEISA-N
MW451.87 g/mol
LogP5.06
Rot. Bonds3

About 4-[(1S)-1-(4-chloropyrazol-1-yl)propyl]-11-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

4-[(1S)-1-(4-chloropyrazol-1-yl)propyl]-11-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 (PubChem CID 51617555) has the molecular formula C18H13ClF3N7S and a molecular weight of 451.87 g/mol. Its IUPAC name is 4-[(1S)-1-(4-chloropyrazol-1-yl)propyl]-11-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.

Molecular Properties

Compound Name4-[(1S)-1-(4-chloropyrazol-1-yl)propyl]-11-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
PubChem CID51617555
Molecular FormulaC18H13ClF3N7S
Molecular Weight451.87 g/mol
Exact Mass451.06
IUPAC Name4-[(1S)-1-(4-chloropyrazol-1-yl)propyl]-11-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
SMILESCC[C@@H](c1nc2c3sc4nc(C(F)(F)F)cc(C)c4c3ncn2n1)n1cc(Cl)cn1
InChIInChI=1S/C18H13ClF3N7S/c1-3-10(28-6-9(19)5-24-28)15-26-16-14-13(23-7-29(16)27-15)12-8(2)4-11(18(20,21)22)25-17(12)30-14/h4-7,10H,3H2,1-2H3/t10-/m0/s1
InChIKeyBPFKMYMNMIWLNL-JTQLQIEISA-N
XLogP5.06
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.87
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[(1S)-1-(4-chloropyrazol-1-yl)propyl]-11-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 with MolForge

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Related Compounds

4-[(1R)-1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-11-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 51617770
4-(2-chlorophenyl)-11-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 19498055
4-[(3,5-dimethylphenoxy)methyl]-11-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 46271080
4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-11-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 19499821
4-(2-methoxyphenyl)-11-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 50754318
4-(1-ethylsulfonylpiperidin-4-yl)-11-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 19499811
4-[1-(4-chloropyrazol-1-yl)propyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4777191
4-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-11-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 19589409
4-[4-bromo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-11-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 19499809
4-(4-bromo-1,5-dimethylpyrazol-3-yl)-11-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 19498059
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(4-chloropyrazol-1-yl)propyl]-11-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?
The IUPAC name of 4-[(1S)-1-(4-chloropyrazol-1-yl)propyl]-11-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 51617555) is 4-[(1S)-1-(4-chloropyrazol-1-yl)propyl]-11-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.
What is the SMILES notation for 4-[(1S)-1-(4-chloropyrazol-1-yl)propyl]-11-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?
The canonical SMILES for 4-[(1S)-1-(4-chloropyrazol-1-yl)propyl]-11-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 is CC[C@@H](c1nc2c3sc4nc(C(F)(F)F)cc(C)c4c3ncn2n1)n1cc(Cl)cn1.
What is the InChIKey of 4-[(1S)-1-(4-chloropyrazol-1-yl)propyl]-11-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?
The InChIKey is BPFKMYMNMIWLNL-JTQLQIEISA-N. The full InChI is InChI=1S/C18H13ClF3N7S/c1-3-10(28-6-9(19)5-24-28)15-26-16-14-13(23-7-29(16)27-15)12-8(2)4-11(18(20,21)22)25-17(12)30-14/h4-7,10H,3H2,1-2H3/t10-/m0/s1.
What are the key properties of 4-[(1S)-1-(4-chloropyrazol-1-yl)propyl]-11-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?
4-[(1S)-1-(4-chloropyrazol-1-yl)propyl]-11-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 has a molecular weight of 451.87 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(4-chloropyrazol-1-yl)propyl]-11-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 is sourced from PubChem (CID 51617555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).