(14S)-12,12,20-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one

C30H35F3N6O5S — CID 139400090

IUPAC(14S)-12,12,20-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one
SMILESCc1ccc2nc1OCCC[C@@H]1CN(c3nc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)ccc3C(=O)NS2(=O)=O)C(C)(C)C1
InChIInChI=1S/C30H35F3N6O5S/c1-19-6-9-24-35-27(19)44-15-4-5-20-17-28(2,3)38(18-20)25-21(26(40)37-45(24,41)42)7-8-22(34-25)39-14-10-23(36-39)43-16-13-29(11-12-29)30(31,32)33/h6-10,14,20H,4-5,11-13,15-18H2,1-3H3,(H,37,40)/t20-/m0/s1
InChIKeyLJMCISSDNWVSKD-FQEVSTJZSA-N
MW648.71 g/mol
LogP4.98
Rot. Bonds5

About (14S)-12,12,20-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one

(14S)-12,12,20-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one (PubChem CID 139400090) has the molecular formula C30H35F3N6O5S and a molecular weight of 648.71 g/mol. Its IUPAC name is (14S)-12,12,20-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one.

Molecular Properties

Compound Name(14S)-12,12,20-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one
PubChem CID139400090
Molecular FormulaC30H35F3N6O5S
Molecular Weight648.71 g/mol
Exact Mass648.23
IUPAC Name(14S)-12,12,20-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one
SMILESCc1ccc2nc1OCCC[C@@H]1CN(c3nc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)ccc3C(=O)NS2(=O)=O)C(C)(C)C1
InChIInChI=1S/C30H35F3N6O5S/c1-19-6-9-24-35-27(19)44-15-4-5-20-17-28(2,3)38(18-20)25-21(26(40)37-45(24,41)42)7-8-22(34-25)39-14-10-23(36-39)43-16-13-29(11-12-29)30(31,32)33/h6-10,14,20H,4-5,11-13,15-18H2,1-3H3,(H,37,40)/t20-/m0/s1
InChIKeyLJMCISSDNWVSKD-FQEVSTJZSA-N
XLogP4.98
TPSA128.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.71
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (14S)-12,12,20-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2λ6-thia-3,9,11,23-tetrazatetracyclo[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)-12,12,20-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one?
The IUPAC name of (14S)-12,12,20-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one (CID 139400090) is (14S)-12,12,20-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2λ6-thia-3,9,11,23-tetrazatetracyclo[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)-12,12,20-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one?
The canonical SMILES for (14S)-12,12,20-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one is Cc1ccc2nc1OCCC[C@@H]1CN(c3nc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)ccc3C(=O)NS2(=O)=O)C(C)(C)C1.
What is the InChIKey of (14S)-12,12,20-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one?
The InChIKey is LJMCISSDNWVSKD-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H35F3N6O5S/c1-19-6-9-24-35-27(19)44-15-4-5-20-17-28(2,3)38(18-20)25-21(26(40)37-45(24,41)42)7-8-22(34-25)39-14-10-23(36-39)43-16-13-29(11-12-29)30(31,32)33/h6-10,14,20H,4-5,11-13,15-18H2,1-3H3,(H,37,40)/t20-/m0/s1.
What are the key properties of (14S)-12,12,20-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one?
(14S)-12,12,20-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one has a molecular weight of 648.71 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-12,12,20-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one is sourced from PubChem (CID 139400090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).