(14S)-12,12-dimethyl-2,2-dioxo-18-(2H-tetrazol-5-ylmethyl)-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

C31H36F3N11O4S — CID 164519151

About (14S)-12,12-dimethyl-2,2-dioxo-18-(2H-tetrazol-5-ylmethyl)-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

(14S)-12,12-dimethyl-2,2-dioxo-18-(2H-tetrazol-5-ylmethyl)-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (PubChem CID 164519151) has the molecular formula C31H36F3N11O4S and a molecular weight of 715.76 g/mol. Its IUPAC name is (14S)-12,12-dimethyl-2,2-dioxo-18-(2H-tetrazol-5-ylmethyl)-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.

Molecular Properties

• Compound Name: (14S)-12,12-dimethyl-2,2-dioxo-18-(2H-tetrazol-5-ylmethyl)-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
• PubChem CID: 164519151
• Molecular Formula: C31H36F3N11O4S
• Molecular Weight: 715.76 g/mol
• Exact Mass: 715.26
• IUPAC Name: (14S)-12,12-dimethyl-2,2-dioxo-18-(2H-tetrazol-5-ylmethyl)-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
• SMILES: CC1(C)C[C@@H]2CCCN(Cc3nn[nH]n3)c3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2
• InChI: InChI=1S/C31H36F3N11O4S/c1-29(2)17-20-5-4-14-43(19-22-37-41-42-38-22)23-6-3-7-26(35-23)50(47,48)40-28(46)21-8-9-24(36-27(21)44(29)18-20)45-15-10-25(39-45)49-16-13-30(11-12-30)31(32,33)34/h3,6-10,15,20H,4-5,11-14,16-19H2,1-2H3,(H,40,46)(H,37,38,41,42)/t20-/m0/s1
• InChIKey: FTOYNTVHUOLVRU-FQEVSTJZSA-N
• XLogP: 3.81
• TPSA: 177.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.76
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (14S)-12,12-dimethyl-2,2-dioxo-18-(2H-tetrazol-5-ylmethyl)-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

The IUPAC name of (14S)-12,12-dimethyl-2,2-dioxo-18-(2H-tetrazol-5-ylmethyl)-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (CID 164519151) is (14S)-12,12-dimethyl-2,2-dioxo-18-(2H-tetrazol-5-ylmethyl)-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.

What is the SMILES notation for (14S)-12,12-dimethyl-2,2-dioxo-18-(2H-tetrazol-5-ylmethyl)-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

The canonical SMILES for (14S)-12,12-dimethyl-2,2-dioxo-18-(2H-tetrazol-5-ylmethyl)-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is CC1(C)C[C@@H]2CCCN(Cc3nn[nH]n3)c3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2.

What is the InChIKey of (14S)-12,12-dimethyl-2,2-dioxo-18-(2H-tetrazol-5-ylmethyl)-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

The InChIKey is FTOYNTVHUOLVRU-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H36F3N11O4S/c1-29(2)17-20-5-4-14-43(19-22-37-41-42-38-22)23-6-3-7-26(35-23)50(47,48)40-28(46)21-8-9-24(36-27(21)44(29)18-20)45-15-10-25(39-45)49-16-13-30(11-12-30)31(32,33)34/h3,6-10,15,20H,4-5,11-14,16-19H2,1-2H3,(H,40,46)(H,37,38,41,42)/t20-/m0/s1.

What are the key properties of (14S)-12,12-dimethyl-2,2-dioxo-18-(2H-tetrazol-5-ylmethyl)-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

(14S)-12,12-dimethyl-2,2-dioxo-18-(2H-tetrazol-5-ylmethyl)-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one has a molecular weight of 715.76 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (14S)-12,12-dimethyl-2,2-dioxo-18-(2H-tetrazol-5-ylmethyl)-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is sourced from PubChem (CID 164519151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).