(14S)-12,12-dimethyl-2,2-dioxo-17-(pyridin-2-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

C35H39F3N8O4S — CID 156639315

About (14S)-12,12-dimethyl-2,2-dioxo-17-(pyridin-2-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-17-(pyridin-2-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 156639315) has the molecular formula C35H39F3N8O4S and a molecular weight of 724.81 g/mol. Its IUPAC name is (14S)-12,12-dimethyl-2,2-dioxo-17-(pyridin-2-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-17-(pyridin-2-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: 156639315
• Molecular Formula: C35H39F3N8O4S
• Molecular Weight: 724.81 g/mol
• Exact Mass: 724.28
• IUPAC Name: (14S)-12,12-dimethyl-2,2-dioxo-17-(pyridin-2-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]2CCC(Cc3ccccn3)Nc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2
• InChI: InChI=1S/C35H39F3N8O4S/c1-33(2)21-23-9-10-25(20-24-6-3-4-17-39-24)40-27-7-5-8-30(41-27)51(48,49)44-32(47)26-11-12-28(42-31(26)45(33)22-23)46-18-13-29(43-46)50-19-16-34(14-15-34)35(36,37)38/h3-8,11-13,17-18,23,25H,9-10,14-16,19-22H2,1-2H3,(H,40,41)(H,44,47)/t23-,25?/m0/s1
• InChIKey: BRQNILYKSMALSJ-LFQPHHBNSA-N
• XLogP: 5.71
• TPSA: 144.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.81
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (14S)-12,12-dimethyl-2,2-dioxo-17-(pyridin-2-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-17-(pyridin-2-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 156639315) is (14S)-12,12-dimethyl-2,2-dioxo-17-(pyridin-2-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-17-(pyridin-2-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-17-(pyridin-2-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]2CCC(Cc3ccccn3)Nc3cccc(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-17-(pyridin-2-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 BRQNILYKSMALSJ-LFQPHHBNSA-N. The full InChI is InChI=1S/C35H39F3N8O4S/c1-33(2)21-23-9-10-25(20-24-6-3-4-17-39-24)40-27-7-5-8-30(41-27)51(48,49)44-32(47)26-11-12-28(42-31(26)45(33)22-23)46-18-13-29(43-46)50-19-16-34(14-15-34)35(36,37)38/h3-8,11-13,17-18,23,25H,9-10,14-16,19-22H2,1-2H3,(H,40,41)(H,44,47)/t23-,25?/m0/s1.

What are the key properties of (14S)-12,12-dimethyl-2,2-dioxo-17-(pyridin-2-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-17-(pyridin-2-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 724.81 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (14S)-12,12-dimethyl-2,2-dioxo-17-(pyridin-2-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 156639315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).