(14S)-20-hydroxy-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(23),5(10),6,8,19,21-hexaen-4-one

C30H36F3N7O5S — CID 139399952

IUPAC(14S)-20-hydroxy-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(23),5(10),6,8,19,21-hexaen-4-one
SMILESCC1(C)C[C@@H]2CCCNc3nc(ccc3O)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C30H36F3N7O5S/c1-28(2)17-19-5-3-14-34-25-21(41)7-9-24(36-25)46(43,44)38-27(42)20-6-8-22(35-26(20)39(28)18-19)40-15-10-23(37-40)45-16-4-11-29(12-13-29)30(31,32)33/h6-10,15,19,41H,3-5,11-14,16-18H2,1-2H3,(H,34,36)(H,38,42)/t19-/m0/s1
InChIKeyAQIKAHVDPJOMJK-IBGZPJMESA-N
MW663.72 g/mol
LogP4.80
Rot. Bonds6

About (14S)-20-hydroxy-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(23),5(10),6,8,19,21-hexaen-4-one

(14S)-20-hydroxy-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(23),5(10),6,8,19,21-hexaen-4-one (PubChem CID 139399952) has the molecular formula C30H36F3N7O5S and a molecular weight of 663.72 g/mol. Its IUPAC name is (14S)-20-hydroxy-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(23),5(10),6,8,19,21-hexaen-4-one.

Molecular Properties

Compound Name(14S)-20-hydroxy-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(23),5(10),6,8,19,21-hexaen-4-one
PubChem CID139399952
Molecular FormulaC30H36F3N7O5S
Molecular Weight663.72 g/mol
Exact Mass663.25
IUPAC Name(14S)-20-hydroxy-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(23),5(10),6,8,19,21-hexaen-4-one
SMILESCC1(C)C[C@@H]2CCCNc3nc(ccc3O)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C30H36F3N7O5S/c1-28(2)17-19-5-3-14-34-25-21(41)7-9-24(36-25)46(43,44)38-27(42)20-6-8-22(35-26(20)39(28)18-19)40-15-10-23(37-40)45-16-4-11-29(12-13-29)30(31,32)33/h6-10,15,19,41H,3-5,11-14,16-18H2,1-2H3,(H,34,36)(H,38,42)/t19-/m0/s1
InChIKeyAQIKAHVDPJOMJK-IBGZPJMESA-N
XLogP4.80
TPSA151.57 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.72
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (14S)-20-hydroxy-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(23),5(10),6,8,19,21-hexaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-20-hydroxy-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(23),5(10),6,8,19,21-hexaen-4-one?
The IUPAC name of (14S)-20-hydroxy-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(23),5(10),6,8,19,21-hexaen-4-one (CID 139399952) is (14S)-20-hydroxy-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(23),5(10),6,8,19,21-hexaen-4-one.
What is the SMILES notation for (14S)-20-hydroxy-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(23),5(10),6,8,19,21-hexaen-4-one?
The canonical SMILES for (14S)-20-hydroxy-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(23),5(10),6,8,19,21-hexaen-4-one is CC1(C)C[C@@H]2CCCNc3nc(ccc3O)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3N1C2.
What is the InChIKey of (14S)-20-hydroxy-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(23),5(10),6,8,19,21-hexaen-4-one?
The InChIKey is AQIKAHVDPJOMJK-IBGZPJMESA-N. The full InChI is InChI=1S/C30H36F3N7O5S/c1-28(2)17-19-5-3-14-34-25-21(41)7-9-24(36-25)46(43,44)38-27(42)20-6-8-22(35-26(20)39(28)18-19)40-15-10-23(37-40)45-16-4-11-29(12-13-29)30(31,32)33/h6-10,15,19,41H,3-5,11-14,16-18H2,1-2H3,(H,34,36)(H,38,42)/t19-/m0/s1.
What are the key properties of (14S)-20-hydroxy-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(23),5(10),6,8,19,21-hexaen-4-one?
(14S)-20-hydroxy-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(23),5(10),6,8,19,21-hexaen-4-one has a molecular weight of 663.72 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-20-hydroxy-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(23),5(10),6,8,19,21-hexaen-4-one is sourced from PubChem (CID 139399952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).