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

C30H34F3N5O5S — CID 139399849

IUPAC(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2λ6-thia-3,9,11-triazatetracyclo[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]2CCCOc3cccc(c3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C30H34F3N5O5S/c1-28(2)18-20-5-4-15-42-21-6-3-7-22(17-21)44(40,41)36-27(39)23-8-9-24(34-26(23)37(28)19-20)38-14-10-25(35-38)43-16-13-29(11-12-29)30(31,32)33/h3,6-10,14,17,20H,4-5,11-13,15-16,18-19H2,1-2H3,(H,36,39)/t20-/m0/s1
InChIKeyIDXZJCSZDOGCQX-FQEVSTJZSA-N
MW633.69 g/mol
LogP5.27
Rot. Bonds5

About (14S)-12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2λ6-thia-3,9,11-triazatetracyclo[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-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2λ6-thia-3,9,11-triazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (PubChem CID 139399849) has the molecular formula C30H34F3N5O5S and a molecular weight of 633.69 g/mol. Its IUPAC name is (14S)-12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2λ6-thia-3,9,11-triazatetracyclo[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-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2λ6-thia-3,9,11-triazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
PubChem CID139399849
Molecular FormulaC30H34F3N5O5S
Molecular Weight633.69 g/mol
Exact Mass633.22
IUPAC Name(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2λ6-thia-3,9,11-triazatetracyclo[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]2CCCOc3cccc(c3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C30H34F3N5O5S/c1-28(2)18-20-5-4-15-42-21-6-3-7-22(17-21)44(40,41)36-27(39)23-8-9-24(34-26(23)37(28)19-20)38-14-10-25(35-38)43-16-13-29(11-12-29)30(31,32)33/h3,6-10,14,17,20H,4-5,11-13,15-16,18-19H2,1-2H3,(H,36,39)/t20-/m0/s1
InChIKeyIDXZJCSZDOGCQX-FQEVSTJZSA-N
XLogP5.27
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.69
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (14S)-12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2λ6-thia-3,9,11-triazatetracyclo[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-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2λ6-thia-3,9,11-triazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (CID 139399849) is (14S)-12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2λ6-thia-3,9,11-triazatetracyclo[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-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2λ6-thia-3,9,11-triazatetracyclo[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-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2λ6-thia-3,9,11-triazatetracyclo[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]2CCCOc3cccc(c3)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-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2λ6-thia-3,9,11-triazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The InChIKey is IDXZJCSZDOGCQX-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H34F3N5O5S/c1-28(2)18-20-5-4-15-42-21-6-3-7-22(17-21)44(40,41)36-27(39)23-8-9-24(34-26(23)37(28)19-20)38-14-10-25(35-38)43-16-13-29(11-12-29)30(31,32)33/h3,6-10,14,17,20H,4-5,11-13,15-16,18-19H2,1-2H3,(H,36,39)/t20-/m0/s1.
What are the key properties of (14S)-12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2λ6-thia-3,9,11-triazatetracyclo[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-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2λ6-thia-3,9,11-triazatetracyclo[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 633.69 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2λ6-thia-3,9,11-triazatetracyclo[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 139399849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).