(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

C102H111F9N24O12S3 — CID 167697781

IUPAC(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
SMILESCC1(C)C[C@@H]2CCC(c3ccccn3)Nc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2.CC1(C)C[C@@H]2CCC(c3ccccn3)Nc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2.CC1(C)C[C@@H]2CCC(c3ccccn3)Nc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/3C34H37F3N8O4S/c3*1-32(2)20-22-9-11-25(24-6-3-4-17-38-24)39-26-7-5-8-29(40-26)50(47,48)43-31(46)23-10-12-27(41-30(23)44(32)21-22)45-18-13-28(42-45)49-19-16-33(14-15-33)34(35,36)37/h3*3-8,10,12-13,17-18,22,25H,9,11,14-16,19-21H2,1-2H3,(H,39,40)(H,43,46)/t3*22-,25?/m000/s1
InChIKeyXXPNVOYYMVFGRU-RCPZQXEDSA-N
MW2132.35 g/mol
LogP17.52
Rot. Bonds18

About (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

(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 (PubChem CID 167697781) has the molecular formula C102H111F9N24O12S3 and a molecular weight of 2132.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167697781
Molecular FormulaC102H111F9N24O12S3
Molecular Weight2132.35 g/mol
Exact Mass2130.78
IUPAC Name(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
SMILESCC1(C)C[C@@H]2CCC(c3ccccn3)Nc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2.CC1(C)C[C@@H]2CCC(c3ccccn3)Nc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2.CC1(C)C[C@@H]2CCC(c3ccccn3)Nc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/3C34H37F3N8O4S/c3*1-32(2)20-22-9-11-25(24-6-3-4-17-38-24)39-26-7-5-8-29(40-26)50(47,48)43-31(46)23-10-12-27(41-30(23)44(32)21-22)45-18-13-28(42-45)49-19-16-33(14-15-33)34(35,36)37/h3*3-8,10,12-13,17-18,22,25H,9,11,14-16,19-21H2,1-2H3,(H,39,40)(H,43,46)/t3*22-,25?/m000/s1
InChIKeyXXPNVOYYMVFGRU-RCPZQXEDSA-N
XLogP17.52
TPSA432.69 Ų
H-Bond Donors6
H-Bond Acceptors33
Rotatable Bonds18
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002132.35
LogP ≤ 517.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1033

Analyze (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 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
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
(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
(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)-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)-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
(14S,17R)-8-[(E)-3,3-dimethylbut-1-enyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-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 164519201
12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-19-oxa-2λ6-thia-3,9,11,24-tetrazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one
CID 147442923
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)C[C@@H]2CCC(c3ccccn3)Nc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2.CC1(C)C[C@@H]2CCC(c3ccccn3)Nc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2.CC1(C)C[C@@H]2CCC(c3ccccn3)Nc3cccc(n3)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-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?
The InChIKey is XXPNVOYYMVFGRU-RCPZQXEDSA-N. The full InChI is InChI=1S/3C34H37F3N8O4S/c3*1-32(2)20-22-9-11-25(24-6-3-4-17-38-24)39-26-7-5-8-29(40-26)50(47,48)43-31(46)23-10-12-27(41-30(23)44(32)21-22)45-18-13-28(42-45)49-19-16-33(14-15-33)34(35,36)37/h3*3-8,10,12-13,17-18,22,25H,9,11,14-16,19-21H2,1-2H3,(H,39,40)(H,43,46)/t3*22-,25?/m000/s1.
What are the key properties of (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?
(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 has a molecular weight of 2132.35 g/mol, XLogP of 17.52, 18 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167697781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).