(14S,17R)-8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-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

C31H29F4N7O3S — CID 156639146

IUPAC(14S,17R)-8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-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
SMILESCC1(C)C[C@@H]2CC[C@H](c3cccc(C(F)(F)F)n3)Nc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-c4cccc(F)n4)nc3N1C2
InChIInChI=1S/C31H29F4N7O3S/c1-30(2)16-18-12-14-22(20-6-3-8-24(36-20)31(33,34)35)38-26-10-5-11-27(40-26)46(44,45)41-29(43)19-13-15-23(39-28(19)42(30)17-18)21-7-4-9-25(32)37-21/h3-11,13,15,18,22H,12,14,16-17H2,1-2H3,(H,38,40)(H,41,43)/t18-,22+/m0/s1
InChIKeyIYQXZKNOTVCDPB-PGRDOPGGSA-N
MW655.68 g/mol
LogP5.76
Rot. Bonds2

About (14S,17R)-8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-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

(14S,17R)-8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-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 156639146) has the molecular formula C31H29F4N7O3S and a molecular weight of 655.68 g/mol. Its IUPAC name is (14S,17R)-8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-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(14S,17R)-8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-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 CID156639146
Molecular FormulaC31H29F4N7O3S
Molecular Weight655.68 g/mol
Exact Mass655.20
IUPAC Name(14S,17R)-8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-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
SMILESCC1(C)C[C@@H]2CC[C@H](c3cccc(C(F)(F)F)n3)Nc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-c4cccc(F)n4)nc3N1C2
InChIInChI=1S/C31H29F4N7O3S/c1-30(2)16-18-12-14-22(20-6-3-8-24(36-20)31(33,34)35)38-26-10-5-11-27(40-26)46(44,45)41-29(43)19-13-15-23(39-28(19)42(30)17-18)21-7-4-9-25(32)37-21/h3-11,13,15,18,22H,12,14,16-17H2,1-2H3,(H,38,40)(H,41,43)/t18-,22+/m0/s1
InChIKeyIYQXZKNOTVCDPB-PGRDOPGGSA-N
XLogP5.76
TPSA130.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.68
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (14S,17R)-8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-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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Related Compounds

(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(4,4,4-trifluoro-3,3-dimethylbutyl)imidazolidin-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 139399861
Preparation of (14S)-8-{3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl}-12,12-dimethyl-2lambda6-thia-3,9,11,18,23-pentaazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaene-2,2,4-trione
CID 139400107
(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-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 139400190
Preparation of (14S)-12,12-dimethyl-8-(2-oxo-3-{[4-(trifluoromethyl)cyclohexyl]methyl}imidazolidin-1-yl)-2lambda6-thia-3,9,11,18,23-pentaazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaene-2,2,4-trione
CID 139400229
US11377438, Example 166
CID 146576246
[6-(ethylamino)-2-methylpyridin-3-yl]-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 59161353
[6-(Ethylamino)-2-methylpyridin-3-yl]-[2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 72234621
N-(6-aminopyridin-2-yl)sulfonyl-5-[4-(trifluoromethyl)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 121250455
N-[(2-amino-3-pyridinyl)sulfonyl]-6-(2,4-difluorophenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 121250462
N-[(2-amino-3-pyridinyl)sulfonyl]-6-(3-fluoro-5-methylphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 121250488
N-[(6-amino-2-pyridinyl)sulfonyl]-6-(4-fluorophenyl)-5-methyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 121250540
N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6-(4-fluorophenyl)pyridine-3-carboxamide
CID 121250565

Frequently Asked Questions

What is the IUPAC name of (14S,17R)-8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-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 (14S,17R)-8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-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 156639146) is (14S,17R)-8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-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 (14S,17R)-8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-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 (14S,17R)-8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-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 CC1(C)C[C@@H]2CC[C@H](c3cccc(C(F)(F)F)n3)Nc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-c4cccc(F)n4)nc3N1C2.
What is the InChIKey of (14S,17R)-8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-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 IYQXZKNOTVCDPB-PGRDOPGGSA-N. The full InChI is InChI=1S/C31H29F4N7O3S/c1-30(2)16-18-12-14-22(20-6-3-8-24(36-20)31(33,34)35)38-26-10-5-11-27(40-26)46(44,45)41-29(43)19-13-15-23(39-28(19)42(30)17-18)21-7-4-9-25(32)37-21/h3-11,13,15,18,22H,12,14,16-17H2,1-2H3,(H,38,40)(H,41,43)/t18-,22+/m0/s1.
What are the key properties of (14S,17R)-8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-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?
(14S,17R)-8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-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 655.68 g/mol, XLogP of 5.76, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (14S,17R)-8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-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 156639146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).