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

C23H21F2N7OS — CID 75543704

IUPAC13-(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
SMILESCCOc1ccc(C2CC(c3nc4c5sc6nc(C(F)F)cc(C)c6c5ncn4n3)NN2)cc1
InChIInChI=1S/C23H21F2N7OS/c1-3-33-13-6-4-12(5-7-13)14-9-16(30-29-14)21-28-22-19-18(26-10-32(22)31-21)17-11(2)8-15(20(24)25)27-23(17)34-19/h4-8,10,14,16,20,29-30H,3,9H2,1-2H3
InChIKeyNSZZRSAKOPKTEB-UHFFFAOYSA-N
MW481.53 g/mol
LogP4.81
Rot. Bonds5

About 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

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 (PubChem CID 75543704) has the molecular formula C23H21F2N7OS and a molecular weight of 481.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-(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
PubChem CID75543704
Molecular FormulaC23H21F2N7OS
Molecular Weight481.53 g/mol
Exact Mass481.15
IUPAC Name13-(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
SMILESCCOc1ccc(C2CC(c3nc4c5sc6nc(C(F)F)cc(C)c6c5ncn4n3)NN2)cc1
InChIInChI=1S/C23H21F2N7OS/c1-3-33-13-6-4-12(5-7-13)14-9-16(30-29-14)21-28-22-19-18(26-10-32(22)31-21)17-11(2)8-15(20(24)25)27-23(17)34-19/h4-8,10,14,16,20,29-30H,3,9H2,1-2H3
InChIKeyNSZZRSAKOPKTEB-UHFFFAOYSA-N
XLogP4.81
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc(C2CC(c3nc4c5sc6nc(C(F)F)cc(C)c6c5ncn4n3)NN2)cc1.
What is the InChIKey of 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?
The InChIKey is NSZZRSAKOPKTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N7OS/c1-3-33-13-6-4-12(5-7-13)14-9-16(30-29-14)21-28-22-19-18(26-10-32(22)31-21)17-11(2)8-15(20(24)25)27-23(17)34-19/h4-8,10,14,16,20,29-30H,3,9H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 481.53 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 75543704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).