8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-17-[6-(trifluoromethyl)-2-pyridinyl]-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

C31H29F4N7OS — CID 156639636

IUPAC8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-17-[6-(trifluoromethyl)-2-pyridinyl]-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)CC2CCC(c3cccc(C(F)(F)F)n3)Nc3cccc(n3)SNC(=O)c3ccc(-c4cccc(F)n4)nc3N1C2
InChIInChI=1S/C31H29F4N7OS/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)44-41-29(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)
InChIKeyXDDXITBRSZIVMI-UHFFFAOYSA-N
MW623.68 g/mol
LogP7.08
Rot. Bonds2

About 8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-17-[6-(trifluoromethyl)-2-pyridinyl]-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

8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-17-[6-(trifluoromethyl)-2-pyridinyl]-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 156639636) has the molecular formula C31H29F4N7OS and a molecular weight of 623.68 g/mol. Its IUPAC name is 8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-17-[6-(trifluoromethyl)-2-pyridinyl]-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 Name8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-17-[6-(trifluoromethyl)-2-pyridinyl]-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 CID156639636
Molecular FormulaC31H29F4N7OS
Molecular Weight623.68 g/mol
Exact Mass623.21
IUPAC Name8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-17-[6-(trifluoromethyl)-2-pyridinyl]-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)CC2CCC(c3cccc(C(F)(F)F)n3)Nc3cccc(n3)SNC(=O)c3ccc(-c4cccc(F)n4)nc3N1C2
InChIInChI=1S/C31H29F4N7OS/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)44-41-29(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)
InChIKeyXDDXITBRSZIVMI-UHFFFAOYSA-N
XLogP7.08
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.68
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-17-[6-(trifluoromethyl)-2-pyridinyl]-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

[2-(3-methyl-2-pyridinyl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 117631018
[2-(3-methylpyridin-2-yl)pyridin-3-yl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyridin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 117631019
(6-methyl-2-pyridin-2-yl-3-pyridinyl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 117631143
(6-methyl-2-pyridin-2-ylpyridin-3-yl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyridin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 117631144
(5-Methyl-2-pyridin-2-ylpyridin-3-yl)-[6-[[5-(trifluoromethyl)pyridin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 117637227
[2-(3-Fluoropyridin-2-yl)-6-methylpyridin-3-yl]-[6-[[5-(trifluoromethyl)pyridin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 117637447
[2-(3-Fluoropyridin-2-yl)pyridin-3-yl]-[6-[[5-(trifluoromethyl)pyridin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 117637452
[5-Methyl-2-(3-methylpyridin-2-yl)pyridin-3-yl]-[6-[[5-(trifluoromethyl)pyridin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 117637535
[6-Methyl-2-(3-methylpyridin-2-yl)pyridin-3-yl]-[6-[[5-(trifluoromethyl)pyridin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 117637536
[2-(3-Fluoropyridin-2-yl)-5-methylpyridin-3-yl]-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 117637621
[2-(3-Methylpyridin-2-yl)pyridin-3-yl]-[6-[[5-(trifluoromethyl)pyridin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 117637674
[2-(3-Fluoropyridin-2-yl)-5-methylpyridin-3-yl]-[6-[[5-(trifluoromethyl)pyridin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 117637693

Frequently Asked Questions

What is the IUPAC name of 8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-17-[6-(trifluoromethyl)-2-pyridinyl]-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 8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-17-[6-(trifluoromethyl)-2-pyridinyl]-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 156639636) is 8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-17-[6-(trifluoromethyl)-2-pyridinyl]-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 8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-17-[6-(trifluoromethyl)-2-pyridinyl]-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 8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-17-[6-(trifluoromethyl)-2-pyridinyl]-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)CC2CCC(c3cccc(C(F)(F)F)n3)Nc3cccc(n3)SNC(=O)c3ccc(-c4cccc(F)n4)nc3N1C2.
What is the InChIKey of 8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-17-[6-(trifluoromethyl)-2-pyridinyl]-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 XDDXITBRSZIVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F4N7OS/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)44-41-29(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).
What are the key properties of 8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-17-[6-(trifluoromethyl)-2-pyridinyl]-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?
8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-17-[6-(trifluoromethyl)-2-pyridinyl]-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 623.68 g/mol, XLogP of 7.08, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-17-[6-(trifluoromethyl)-2-pyridinyl]-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 156639636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).