4-(4-chloro-1-ethylpyrazol-3-yl)-13-(difluoromethyl)-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

C22H14ClF2N7S — CID 19589701

IUPAC4-(4-chloro-1-ethylpyrazol-3-yl)-13-(difluoromethyl)-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
SMILESCCn1cc(Cl)c(-c2nc3c4sc5nc(C(F)F)cc(-c6ccccc6)c5c4ncn3n2)n1
InChIInChI=1S/C22H14ClF2N7S/c1-2-31-9-13(23)16(29-31)20-28-21-18-17(26-10-32(21)30-20)15-12(11-6-4-3-5-7-11)8-14(19(24)25)27-22(15)33-18/h3-10,19H,2H2,1H3
InChIKeyPCPDETUBXUMAHM-UHFFFAOYSA-N
MW481.92 g/mol
LogP6.03
Rot. Bonds4

About 4-(4-chloro-1-ethylpyrazol-3-yl)-13-(difluoromethyl)-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

4-(4-chloro-1-ethylpyrazol-3-yl)-13-(difluoromethyl)-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 (PubChem CID 19589701) has the molecular formula C22H14ClF2N7S and a molecular weight of 481.92 g/mol. Its IUPAC name is 4-(4-chloro-1-ethylpyrazol-3-yl)-13-(difluoromethyl)-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.

Molecular Properties

Compound Name4-(4-chloro-1-ethylpyrazol-3-yl)-13-(difluoromethyl)-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
PubChem CID19589701
Molecular FormulaC22H14ClF2N7S
Molecular Weight481.92 g/mol
Exact Mass481.07
IUPAC Name4-(4-chloro-1-ethylpyrazol-3-yl)-13-(difluoromethyl)-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
SMILESCCn1cc(Cl)c(-c2nc3c4sc5nc(C(F)F)cc(-c6ccccc6)c5c4ncn3n2)n1
InChIInChI=1S/C22H14ClF2N7S/c1-2-31-9-13(23)16(29-31)20-28-21-18-17(26-10-32(21)30-20)15-12(11-6-4-3-5-7-11)8-14(19(24)25)27-22(15)33-18/h3-10,19H,2H2,1H3
InChIKeyPCPDETUBXUMAHM-UHFFFAOYSA-N
XLogP6.03
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.92
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(4-chloro-1-ethylpyrazol-3-yl)-13-(difluoromethyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-1-ethylpyrazol-3-yl)-13-(difluoromethyl)-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?
The IUPAC name of 4-(4-chloro-1-ethylpyrazol-3-yl)-13-(difluoromethyl)-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 19589701) is 4-(4-chloro-1-ethylpyrazol-3-yl)-13-(difluoromethyl)-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.
What is the SMILES notation for 4-(4-chloro-1-ethylpyrazol-3-yl)-13-(difluoromethyl)-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?
The canonical SMILES for 4-(4-chloro-1-ethylpyrazol-3-yl)-13-(difluoromethyl)-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 is CCn1cc(Cl)c(-c2nc3c4sc5nc(C(F)F)cc(-c6ccccc6)c5c4ncn3n2)n1.
What is the InChIKey of 4-(4-chloro-1-ethylpyrazol-3-yl)-13-(difluoromethyl)-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?
The InChIKey is PCPDETUBXUMAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF2N7S/c1-2-31-9-13(23)16(29-31)20-28-21-18-17(26-10-32(21)30-20)15-12(11-6-4-3-5-7-11)8-14(19(24)25)27-22(15)33-18/h3-10,19H,2H2,1H3.
What are the key properties of 4-(4-chloro-1-ethylpyrazol-3-yl)-13-(difluoromethyl)-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?
4-(4-chloro-1-ethylpyrazol-3-yl)-13-(difluoromethyl)-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 has a molecular weight of 481.92 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-1-ethylpyrazol-3-yl)-13-(difluoromethyl)-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 is sourced from PubChem (CID 19589701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).