(14S)-12,12-dimethyl-2,2-dioxo-21-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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-pentaene-4,21-dione

C67H78F6N14O10S2 — CID 158596223

About (14S)-12,12-dimethyl-2,2-dioxo-21-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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-pentaene-4,21-dione

(14S)-12,12-dimethyl-2,2-dioxo-21-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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-pentaene-4,21-dione (PubChem CID 158596223) has the molecular formula C67H78F6N14O10S2 and a molecular weight of 1417.57 g/mol. Its IUPAC name is (14S)-12,12-dimethyl-2,2-dioxo-21-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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-pentaene-4,21-dione.

Molecular Properties

• Compound Name: (14S)-12,12-dimethyl-2,2-dioxo-21-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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-pentaene-4,21-dione
• PubChem CID: 158596223
• Molecular Formula: C67H78F6N14O10S2
• Molecular Weight: 1417.57 g/mol
• Exact Mass: 1416.54
• IUPAC Name: (14S)-12,12-dimethyl-2,2-dioxo-21-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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-pentaene-4,21-dione
• SMILES: CC1(C)C[C@@H]2CCCNc3cc(=O)cc([nH]3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3N1C2.CC1(C)C[C@@H]2CCCNc3cc(OCc4ccccc4)cc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3N1C2
• InChI: InChI=1S/C37H42F3N7O5S.C30H36F3N7O5S/c1-35(2)22-26-10-6-17-41-29-20-27(52-24-25-8-4-3-5-9-25)21-32(42-29)53(49,50)45-34(48)28-11-12-30(43-33(28)46(35)23-26)47-18-13-31(44-47)51-19-7-14-36(15-16-36)37(38,39)40;1-28(2)17-19-5-3-12-34-22-15-20(41)16-25(35-22)46(43,44)38-27(42)21-6-7-23(36-26(21)39(28)18-19)40-13-8-24(37-40)45-14-4-9-29(10-11-29)30(31,32)33/h3-5,8-9,11-13,18,20-21,26H,6-7,10,14-17,19,22-24H2,1-2H3,(H,41,42)(H,45,48);6-8,13,15-16,19H,3-5,9-12,14,17-18H2,1-2H3,(H,38,42)(H2,34,35,41)/t26-;19-/m00/s1
• InChIKey: HVBFXTZMPVGGME-XKOTXLQXSA-N
• XLogP: 11.06
• TPSA: 291.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1417.57
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (14S)-12,12-dimethyl-2,2-dioxo-21-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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-pentaene-4,21-dione?

The IUPAC name of (14S)-12,12-dimethyl-2,2-dioxo-21-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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-pentaene-4,21-dione (CID 158596223) is (14S)-12,12-dimethyl-2,2-dioxo-21-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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-pentaene-4,21-dione.

What is the SMILES notation for (14S)-12,12-dimethyl-2,2-dioxo-21-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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-pentaene-4,21-dione?

The canonical SMILES for (14S)-12,12-dimethyl-2,2-dioxo-21-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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-pentaene-4,21-dione is CC1(C)C[C@@H]2CCCNc3cc(=O)cc([nH]3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3N1C2.CC1(C)C[C@@H]2CCCNc3cc(OCc4ccccc4)cc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3N1C2.

What is the InChIKey of (14S)-12,12-dimethyl-2,2-dioxo-21-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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-pentaene-4,21-dione?

The InChIKey is HVBFXTZMPVGGME-XKOTXLQXSA-N. The full InChI is InChI=1S/C37H42F3N7O5S.C30H36F3N7O5S/c1-35(2)22-26-10-6-17-41-29-20-27(52-24-25-8-4-3-5-9-25)21-32(42-29)53(49,50)45-34(48)28-11-12-30(43-33(28)46(35)23-26)47-18-13-31(44-47)51-19-7-14-36(15-16-36)37(38,39)40;1-28(2)17-19-5-3-12-34-22-15-20(41)16-25(35-22)46(43,44)38-27(42)21-6-7-23(36-26(21)39(28)18-19)40-13-8-24(37-40)45-14-4-9-29(10-11-29)30(31,32)33/h3-5,8-9,11-13,18,20-21,26H,6-7,10,14-17,19,22-24H2,1-2H3,(H,41,42)(H,45,48);6-8,13,15-16,19H,3-5,9-12,14,17-18H2,1-2H3,(H,38,42)(H2,34,35,41)/t26-;19-/m00/s1.

What are the key properties of (14S)-12,12-dimethyl-2,2-dioxo-21-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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-pentaene-4,21-dione?

(14S)-12,12-dimethyl-2,2-dioxo-21-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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-pentaene-4,21-dione has a molecular weight of 1417.57 g/mol, XLogP of 11.06, 15 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (14S)-12,12-dimethyl-2,2-dioxo-21-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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-pentaene-4,21-dione is sourced from PubChem (CID 158596223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).