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

C155H190F15N35O20S5 — CID 167656334

IUPAC12-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
SMILESCCCC1(C)CC2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2.CCCC1(C)CC2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2.CCCC1(C)CC2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2.CCCC1(C)CC2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2.CCCC1(C)CC2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/5C31H38F3N7O4S/c5*1-3-12-29(2)19-21-6-5-16-35-23-7-4-8-26(36-23)46(43,44)39-28(42)22-9-10-24(37-27(22)40(29)20-21)41-17-11-25(38-41)45-18-15-30(13-14-30)31(32,33)34/h5*4,7-11,17,21H,3,5-6,12-16,18-20H2,1-2H3,(H,35,36)(H,39,42)
InChIKeyRHTJSCLHJFSXMQ-UHFFFAOYSA-N
MW3308.75 g/mol
LogP27.42
Rot. Bonds35

About 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

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 (PubChem CID 167656334) has the molecular formula C155H190F15N35O20S5 and a molecular weight of 3308.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-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
PubChem CID167656334
Molecular FormulaC155H190F15N35O20S5
Molecular Weight3308.75 g/mol
Exact Mass3306.33
IUPAC Name12-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
SMILESCCCC1(C)CC2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2.CCCC1(C)CC2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2.CCCC1(C)CC2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2.CCCC1(C)CC2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2.CCCC1(C)CC2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/5C31H38F3N7O4S/c5*1-3-12-29(2)19-21-6-5-16-35-23-7-4-8-26(36-23)46(43,44)39-28(42)22-9-10-24(37-27(22)40(29)20-21)41-17-11-25(38-41)45-18-15-30(13-14-30)31(32,33)34/h5*4,7-11,17,21H,3,5-6,12-16,18-20H2,1-2H3,(H,35,36)(H,39,42)
InChIKeyRHTJSCLHJFSXMQ-UHFFFAOYSA-N
XLogP27.42
TPSA656.70 Ų
H-Bond Donors10
H-Bond Acceptors50
Rotatable Bonds35
Heavy Atoms230
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003308.75
LogP ≤ 527.42
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1050

Analyze 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 with MolForge

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Related Compounds

(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
(14R)-8-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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 139400142
(14S)-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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 167697781
(14S)-8-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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 160958958
8-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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 139400166
(14S)-12,12-dimethyl-2,2-dioxo-18-(2H-tetrazol-5-ylmethyl)-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 164519151
(14S)-8-[3-(2-hydroxy-2-spiro[2.3]hexan-6-ylethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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 139399987
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]-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
(14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,11,18,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 156623731
(14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-16,16-difluoro-12,12-dimethyl-2,2-dioxo-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 139400305

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC1(C)CC2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2.CCCC1(C)CC2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2.CCCC1(C)CC2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2.CCCC1(C)CC2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2.CCCC1(C)CC2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2.
What is the InChIKey of 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?
The InChIKey is RHTJSCLHJFSXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/5C31H38F3N7O4S/c5*1-3-12-29(2)19-21-6-5-16-35-23-7-4-8-26(36-23)46(43,44)39-28(42)22-9-10-24(37-27(22)40(29)20-21)41-17-11-25(38-41)45-18-15-30(13-14-30)31(32,33)34/h5*4,7-11,17,21H,3,5-6,12-16,18-20H2,1-2H3,(H,35,36)(H,39,42).
What are the key properties of 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?
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 has a molecular weight of 3308.75 g/mol, XLogP of 27.42, 35 rotatable bonds, 10 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167656334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).