12,12-dimethyl-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-15-oxa-2-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

C29H34F3N7O3S — CID 139428456

IUPAC12,12-dimethyl-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-15-oxa-2-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)CC2CN1c1nc(-n3ccc(OCCCC4(C(F)(F)F)CC4)n3)ccc1C(=O)NSc1cccc(n1)NCCO2
InChIInChI=1S/C29H34F3N7O3S/c1-27(2)17-19-18-38(27)25-20(26(40)37-43-24-6-3-5-21(34-24)33-13-16-41-19)7-8-22(35-25)39-14-9-23(36-39)42-15-4-10-28(11-12-28)29(30,31)32/h3,5-9,14,19H,4,10-13,15-18H2,1-2H3,(H,33,34)(H,37,40)
InChIKeyHDIXLRGLGGZVQF-UHFFFAOYSA-N
MW617.70 g/mol
LogP5.40
Rot. Bonds6

About 12,12-dimethyl-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-15-oxa-2-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

12,12-dimethyl-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-15-oxa-2-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 139428456) has the molecular formula C29H34F3N7O3S and a molecular weight of 617.70 g/mol. Its IUPAC name is 12,12-dimethyl-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-15-oxa-2-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 Name12,12-dimethyl-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-15-oxa-2-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 CID139428456
Molecular FormulaC29H34F3N7O3S
Molecular Weight617.70 g/mol
Exact Mass617.24
IUPAC Name12,12-dimethyl-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-15-oxa-2-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)CC2CN1c1nc(-n3ccc(OCCCC4(C(F)(F)F)CC4)n3)ccc1C(=O)NSc1cccc(n1)NCCO2
InChIInChI=1S/C29H34F3N7O3S/c1-27(2)17-19-18-38(27)25-20(26(40)37-43-24-6-3-5-21(34-24)33-13-16-41-19)7-8-22(35-25)39-14-9-23(36-39)42-15-4-10-28(11-12-28)29(30,31)32/h3,5-9,14,19H,4,10-13,15-18H2,1-2H3,(H,33,34)(H,37,40)
InChIKeyHDIXLRGLGGZVQF-UHFFFAOYSA-N
XLogP5.40
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.70
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 12,12-dimethyl-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-15-oxa-2-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

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Related Compounds

8-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-12,12-dimethyl-2-thia-3,9,11,20,25-pentazatetracyclo[19.3.1.111,14.05,10]hexacosa-1(24),5(10),6,8,21(25),22-hexaen-4-one
CID 167248340
12,12-dimethyl-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2-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 139428265
14,14-dimethyl-18-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-24-thia-2,5,6,7,8,15,17,23,29-nonazapentacyclo[23.3.1.112,15.04,8.016,21]triaconta-1(29),4,6,16(21),17,19,25,27-octaen-22-one
CID 156639614
21,21-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-10λ6-thia-1,3,9,14,15-pentazatetracyclo[17.2.1.02,7.011,15]docosa-2(7),3,5,11,13-pentaen-8-one
CID 139400111
12,12-dimethyl-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-thia-3,9,11,19,21-pentazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one;methane
CID 153336115
8-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-12,12-dimethyl-2-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one
CID 153336166
CID 158493438
CID 158493438
12-methyl-2,2-dioxo-12-propyl-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-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 167656334
11-(aminomethylidene)-20,20-dimethyl-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,13-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,12-tetraen-8-one
CID 174071172
11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,12-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one
CID 153336014
(5R)-7,7-dimethyl-17,17-dioxo-11-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-17λ6-thia-2,8,10,16,22-pentazatetracyclo[16.3.1.15,8.09,14]tricosa-1(22),9(14),10,12,18,20-hexaen-15-one
CID 139400136
7,7-dimethyl-17,17-dioxo-11-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-17λ6-thia-2,8,10,16,22-pentazatetracyclo[16.3.1.15,8.09,14]tricosa-1(22),9(14),10,12,18,20-hexaen-15-one
CID 139389562

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-15-oxa-2-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 12,12-dimethyl-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-15-oxa-2-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 139428456) is 12,12-dimethyl-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-15-oxa-2-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 12,12-dimethyl-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-15-oxa-2-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 12,12-dimethyl-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-15-oxa-2-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)CC2CN1c1nc(-n3ccc(OCCCC4(C(F)(F)F)CC4)n3)ccc1C(=O)NSc1cccc(n1)NCCO2.
What is the InChIKey of 12,12-dimethyl-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-15-oxa-2-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 HDIXLRGLGGZVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N7O3S/c1-27(2)17-19-18-38(27)25-20(26(40)37-43-24-6-3-5-21(34-24)33-13-16-41-19)7-8-22(35-25)39-14-9-23(36-39)42-15-4-10-28(11-12-28)29(30,31)32/h3,5-9,14,19H,4,10-13,15-18H2,1-2H3,(H,33,34)(H,37,40).
What are the key properties of 12,12-dimethyl-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-15-oxa-2-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?
12,12-dimethyl-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-15-oxa-2-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 617.70 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-15-oxa-2-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 139428456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).