(14S)-8-[3-[3-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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

C90H108F9N21O15S3 — CID 159514950

IUPAC(14S)-8-[3-[3-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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
SMILESCC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC(O)C5(C(F)(F)F)CC5)n4)nc3N1C2.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC(O)C5(C(F)(F)F)CC5)n4)nc3N1C2.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC(O)C5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/3C30H36F3N7O5S/c3*1-28(2)17-19-5-4-14-34-22-6-3-7-25(35-22)46(43,44)38-27(42)20-8-9-23(36-26(20)39(28)18-19)40-15-10-24(37-40)45-16-11-21(41)29(12-13-29)30(31,32)33/h3*3,6-10,15,19,21,41H,4-5,11-14,16-18H2,1-2H3,(H,34,35)(H,38,42)/t3*19-,21?/m000/s1
InChIKeyMBBLKDHOWUWMRK-ZNQFZIGTSA-N
MW1991.17 g/mol
LogP12.19
Rot. Bonds18

About (14S)-8-[3-[3-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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)-8-[3-[3-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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 159514950) has the molecular formula C90H108F9N21O15S3 and a molecular weight of 1991.17 g/mol. Its IUPAC name is (14S)-8-[3-[3-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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)-8-[3-[3-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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 CID159514950
Molecular FormulaC90H108F9N21O15S3
Molecular Weight1991.17 g/mol
Exact Mass1989.74
IUPAC Name(14S)-8-[3-[3-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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
SMILESCC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC(O)C5(C(F)(F)F)CC5)n4)nc3N1C2.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC(O)C5(C(F)(F)F)CC5)n4)nc3N1C2.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC(O)C5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/3C30H36F3N7O5S/c3*1-28(2)17-19-5-4-14-34-22-6-3-7-25(35-22)46(43,44)38-27(42)20-8-9-23(36-26(20)39(28)18-19)40-15-10-24(37-40)45-16-11-21(41)29(12-13-29)30(31,32)33/h3*3,6-10,15,19,21,41H,4-5,11-14,16-18H2,1-2H3,(H,34,35)(H,38,42)/t3*19-,21?/m000/s1
InChIKeyMBBLKDHOWUWMRK-ZNQFZIGTSA-N
XLogP12.19
TPSA454.71 Ų
H-Bond Donors9
H-Bond Acceptors33
Rotatable Bonds18
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001991.17
LogP ≤ 512.19
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1033

Analyze (14S)-8-[3-[3-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (14S)-8-[3-[3-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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)-8-[3-[3-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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 159514950) is (14S)-8-[3-[3-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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)-8-[3-[3-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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)-8-[3-[3-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC(O)C5(C(F)(F)F)CC5)n4)nc3N1C2.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC(O)C5(C(F)(F)F)CC5)n4)nc3N1C2.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC(O)C5(C(F)(F)F)CC5)n4)nc3N1C2.
What is the InChIKey of (14S)-8-[3-[3-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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 MBBLKDHOWUWMRK-ZNQFZIGTSA-N. The full InChI is InChI=1S/3C30H36F3N7O5S/c3*1-28(2)17-19-5-4-14-34-22-6-3-7-25(35-22)46(43,44)38-27(42)20-8-9-23(36-26(20)39(28)18-19)40-15-10-24(37-40)45-16-11-21(41)29(12-13-29)30(31,32)33/h3*3,6-10,15,19,21,41H,4-5,11-14,16-18H2,1-2H3,(H,34,35)(H,38,42)/t3*19-,21?/m000/s1.
What are the key properties of (14S)-8-[3-[3-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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)-8-[3-[3-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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 1991.17 g/mol, XLogP of 12.19, 18 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-8-[3-[3-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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 159514950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).