13-(difluoromethyl)-4-[(1S,2S)-2-(4-methylphenyl)cyclopropyl]-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

C27H19F2N5S — CID 51525342

About 13-(difluoromethyl)-4-[(1S,2S)-2-(4-methylphenyl)cyclopropyl]-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

13-(difluoromethyl)-4-[(1S,2S)-2-(4-methylphenyl)cyclopropyl]-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 51525342) has the molecular formula C27H19F2N5S and a molecular weight of 483.55 g/mol. Its IUPAC name is 13-(difluoromethyl)-4-[(1S,2S)-2-(4-methylphenyl)cyclopropyl]-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 Name: 13-(difluoromethyl)-4-[(1S,2S)-2-(4-methylphenyl)cyclopropyl]-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: 51525342
• Molecular Formula: C27H19F2N5S
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.13
• IUPAC Name: 13-(difluoromethyl)-4-[(1S,2S)-2-(4-methylphenyl)cyclopropyl]-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
• SMILES: Cc1ccc([C@H]2C[C@@H]2c2nc3c4sc5nc(C(F)F)cc(-c6ccccc6)c5c4ncn3n2)cc1
• InChI: InChI=1S/C27H19F2N5S/c1-14-7-9-16(10-8-14)17-11-19(17)25-32-26-23-22(30-13-34(26)33-25)21-18(15-5-3-2-4-6-15)12-20(24(28)29)31-27(21)35-23/h2-10,12-13,17,19,24H,11H2,1H3/t17-,19+/m1/s1
• InChIKey: ZQSPYJRXUOHUDV-MJGOQNOKSA-N
• XLogP: 7.07
• TPSA: 55.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 13-(difluoromethyl)-4-[(1S,2S)-2-(4-methylphenyl)cyclopropyl]-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 13-(difluoromethyl)-4-[(1S,2S)-2-(4-methylphenyl)cyclopropyl]-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 51525342) is 13-(difluoromethyl)-4-[(1S,2S)-2-(4-methylphenyl)cyclopropyl]-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 13-(difluoromethyl)-4-[(1S,2S)-2-(4-methylphenyl)cyclopropyl]-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 13-(difluoromethyl)-4-[(1S,2S)-2-(4-methylphenyl)cyclopropyl]-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 Cc1ccc([C@H]2C[C@@H]2c2nc3c4sc5nc(C(F)F)cc(-c6ccccc6)c5c4ncn3n2)cc1.

What is the InChIKey of 13-(difluoromethyl)-4-[(1S,2S)-2-(4-methylphenyl)cyclopropyl]-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 ZQSPYJRXUOHUDV-MJGOQNOKSA-N. The full InChI is InChI=1S/C27H19F2N5S/c1-14-7-9-16(10-8-14)17-11-19(17)25-32-26-23-22(30-13-34(26)33-25)21-18(15-5-3-2-4-6-15)12-20(24(28)29)31-27(21)35-23/h2-10,12-13,17,19,24H,11H2,1H3/t17-,19+/m1/s1.

What are the key properties of 13-(difluoromethyl)-4-[(1S,2S)-2-(4-methylphenyl)cyclopropyl]-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?

13-(difluoromethyl)-4-[(1S,2S)-2-(4-methylphenyl)cyclopropyl]-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 483.55 g/mol, XLogP of 7.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(difluoromethyl)-4-[(1S,2S)-2-(4-methylphenyl)cyclopropyl]-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 51525342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).