12,12-dimethyl-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(22),5(10),6,8,19(23),20-hexaen-4-one

C29H33F3N6O5S — CID 139399782

IUPAC12,12-dimethyl-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(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCC1(C)CC2CCCOc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C29H33F3N6O5S/c1-27(2)17-19-5-4-15-42-22-6-3-7-24(34-22)44(40,41)36-26(39)20-8-9-21(33-25(20)37(27)18-19)38-14-10-23(35-38)43-16-13-28(11-12-28)29(30,31)32/h3,6-10,14,19H,4-5,11-13,15-18H2,1-2H3,(H,36,39)
InChIKeyOKVVRVXWPCEMAT-UHFFFAOYSA-N
MW634.68 g/mol
LogP4.67
Rot. Bonds5

About 12,12-dimethyl-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(22),5(10),6,8,19(23),20-hexaen-4-one

12,12-dimethyl-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(22),5(10),6,8,19(23),20-hexaen-4-one (PubChem CID 139399782) has the molecular formula C29H33F3N6O5S and a molecular weight of 634.68 g/mol. Its IUPAC name is 12,12-dimethyl-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(22),5(10),6,8,19(23),20-hexaen-4-one.

Molecular Properties

Compound Name12,12-dimethyl-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(22),5(10),6,8,19(23),20-hexaen-4-one
PubChem CID139399782
Molecular FormulaC29H33F3N6O5S
Molecular Weight634.68 g/mol
Exact Mass634.22
IUPAC Name12,12-dimethyl-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(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCC1(C)CC2CCCOc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C29H33F3N6O5S/c1-27(2)17-19-5-4-15-42-22-6-3-7-24(34-22)44(40,41)36-26(39)20-8-9-21(33-25(20)37(27)18-19)38-14-10-23(35-38)43-16-13-28(11-12-28)29(30,31)32/h3,6-10,14,19H,4-5,11-13,15-18H2,1-2H3,(H,36,39)
InChIKeyOKVVRVXWPCEMAT-UHFFFAOYSA-N
XLogP4.67
TPSA128.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.68
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 12,12-dimethyl-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(22),5(10),6,8,19(23),20-hexaen-4-one with MolForge

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Related Compounds

Elexacaftor
CID 134587348
Vanzacaftor
CID 139399801
Bamocaftor
CID 134393443
(14S)-12,12-dimethyl-2,2-dioxo-8-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]-2lambda6-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 156623734
(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[2-(1-trimethylsilylcyclopropyl)ethoxy]pyrazol-1-yl]-2lambda6-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 156623735
(14S)-8-[3-[[dimethyl-[1-(trifluoromethyl)cyclopropyl]silyl]methoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2lambda6-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 156623741
(14S)-12,12-dimethyl-2,2-dioxo-8-[3-(2-trimethylsilylethoxy)pyrazol-1-yl]-2lambda6-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 156623743
(14S)-12,12-dimethyl-2,2-dioxo-8-[3-(trimethylsilylmethoxy)pyrazol-1-yl]-2lambda6-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 156623746
N-(2-hydroxyphenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 134393444
N-(4-hydroxyphenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 134393446
N-(benzenesulfonyl)-6-[3-[2-hydroxy-2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 134393447
N-(benzenesulfonyl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4R)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 134393472

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-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(22),5(10),6,8,19(23),20-hexaen-4-one?
The IUPAC name of 12,12-dimethyl-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(22),5(10),6,8,19(23),20-hexaen-4-one (CID 139399782) is 12,12-dimethyl-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(22),5(10),6,8,19(23),20-hexaen-4-one.
What is the SMILES notation for 12,12-dimethyl-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(22),5(10),6,8,19(23),20-hexaen-4-one?
The canonical SMILES for 12,12-dimethyl-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(22),5(10),6,8,19(23),20-hexaen-4-one is CC1(C)CC2CCCOc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2.
What is the InChIKey of 12,12-dimethyl-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(22),5(10),6,8,19(23),20-hexaen-4-one?
The InChIKey is OKVVRVXWPCEMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O5S/c1-27(2)17-19-5-4-15-42-22-6-3-7-24(34-22)44(40,41)36-26(39)20-8-9-21(33-25(20)37(27)18-19)38-14-10-23(35-38)43-16-13-28(11-12-28)29(30,31)32/h3,6-10,14,19H,4-5,11-13,15-18H2,1-2H3,(H,36,39).
What are the key properties of 12,12-dimethyl-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(22),5(10),6,8,19(23),20-hexaen-4-one?
12,12-dimethyl-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(22),5(10),6,8,19(23),20-hexaen-4-one has a molecular weight of 634.68 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-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(22),5(10),6,8,19(23),20-hexaen-4-one is sourced from PubChem (CID 139399782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).