(15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]-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

C32H37F3N6O5S — CID 139400280

IUPAC(15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]-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
SMILESC[C@H]1CCNc2cccc(n2)S(=O)(=O)NC(=O)c2ccc(-n3cccc(OCCC4(C(F)(F)F)CC4)c3=O)nc2N2CC1CC2(C)C
InChIInChI=1S/C32H37F3N6O5S/c1-20-11-15-36-24-7-4-8-26(37-24)47(44,45)39-28(42)22-9-10-25(38-27(22)41-19-21(20)18-30(41,2)3)40-16-5-6-23(29(40)43)46-17-14-31(12-13-31)32(33,34)35/h4-10,16,20-21H,11-15,17-19H2,1-3H3,(H,36,37)(H,39,42)/t20-,21?/m0/s1
InChIKeyTWUUDXDJUKSBTG-BGERDNNASA-N
MW674.75 g/mol
LogP4.91
Rot. Bonds5

About (15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]-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

(15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]-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 139400280) has the molecular formula C32H37F3N6O5S and a molecular weight of 674.75 g/mol. Its IUPAC name is (15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]-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(15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]-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 CID139400280
Molecular FormulaC32H37F3N6O5S
Molecular Weight674.75 g/mol
Exact Mass674.25
IUPAC Name(15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]-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
SMILESC[C@H]1CCNc2cccc(n2)S(=O)(=O)NC(=O)c2ccc(-n3cccc(OCCC4(C(F)(F)F)CC4)c3=O)nc2N2CC1CC2(C)C
InChIInChI=1S/C32H37F3N6O5S/c1-20-11-15-36-24-7-4-8-26(37-24)47(44,45)39-28(42)22-9-10-25(38-27(22)41-19-21(20)18-30(41,2)3)40-16-5-6-23(29(40)43)46-17-14-31(12-13-31)32(33,34)35/h4-10,16,20-21H,11-15,17-19H2,1-3H3,(H,36,37)(H,39,42)/t20-,21?/m0/s1
InChIKeyTWUUDXDJUKSBTG-BGERDNNASA-N
XLogP4.91
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.75
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]-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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Frequently Asked Questions

What is the IUPAC name of (15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]-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 (15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]-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 139400280) is (15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]-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 (15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]-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 (15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]-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 C[C@H]1CCNc2cccc(n2)S(=O)(=O)NC(=O)c2ccc(-n3cccc(OCCC4(C(F)(F)F)CC4)c3=O)nc2N2CC1CC2(C)C.
What is the InChIKey of (15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]-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 TWUUDXDJUKSBTG-BGERDNNASA-N. The full InChI is InChI=1S/C32H37F3N6O5S/c1-20-11-15-36-24-7-4-8-26(37-24)47(44,45)39-28(42)22-9-10-25(38-27(22)41-19-21(20)18-30(41,2)3)40-16-5-6-23(29(40)43)46-17-14-31(12-13-31)32(33,34)35/h4-10,16,20-21H,11-15,17-19H2,1-3H3,(H,36,37)(H,39,42)/t20-,21?/m0/s1.
What are the key properties of (15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]-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?
(15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]-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 674.75 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]-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 139400280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).