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

C19H14F5N7S — CID 51617770

IUPAC4-[(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
SMILESCc1cc(C(F)(F)F)nc2sc3c(ncn4nc([C@@H](C)n5nc(C(F)F)cc5C)nc34)c12
InChIInChI=1S/C19H14F5N7S/c1-7-4-11(19(22,23)24)26-18-12(7)13-14(32-18)17-27-16(29-30(17)6-25-13)9(3)31-8(2)5-10(28-31)15(20)21/h4-6,9,15H,1-3H3/t9-/m1/s1
InChIKeyFSZIXFVLTVMWAM-SECBINFHSA-N
MW467.43 g/mol
LogP5.27
Rot. Bonds3

About 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

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 (PubChem CID 51617770) has the molecular formula C19H14F5N7S and a molecular weight of 467.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID51617770
Molecular FormulaC19H14F5N7S
Molecular Weight467.43 g/mol
Exact Mass467.10
IUPAC Name4-[(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
SMILESCc1cc(C(F)(F)F)nc2sc3c(ncn4nc([C@@H](C)n5nc(C(F)F)cc5C)nc34)c12
InChIInChI=1S/C19H14F5N7S/c1-7-4-11(19(22,23)24)26-18-12(7)13-14(32-18)17-27-16(29-30(17)6-25-13)9(3)31-8(2)5-10(28-31)15(20)21/h4-6,9,15H,1-3H3/t9-/m1/s1
InChIKeyFSZIXFVLTVMWAM-SECBINFHSA-N
XLogP5.27
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.43
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-[[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
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
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-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
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-[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-[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
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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(F)(F)F)nc2sc3c(ncn4nc([C@@H](C)n5nc(C(F)F)cc5C)nc34)c12.
What is the InChIKey of 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?
The InChIKey is FSZIXFVLTVMWAM-SECBINFHSA-N. The full InChI is InChI=1S/C19H14F5N7S/c1-7-4-11(19(22,23)24)26-18-12(7)13-14(32-18)17-27-16(29-30(17)6-25-13)9(3)31-8(2)5-10(28-31)15(20)21/h4-6,9,15H,1-3H3/t9-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 467.43 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51617770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).