2-[6-[2-[2-[6-(3-fluoropropylsulfinyl)-5-methyl-1-propan-2-ylpyrazolo[3,4-b]pyrazin-3-yl]pyridin-1-ium-1-yl]cyclopropyl]sulfinyl-1-phenylimidazo[4,5-c]pyridin-2-yl]-1,3-thiazole

C35H33FN9O2S3+ — CID 123165114

IUPAC2-[6-[2-[2-[6-(3-fluoropropylsulfinyl)-5-methyl-1-propan-2-ylpyrazolo[3,4-b]pyrazin-3-yl]pyridin-1-ium-1-yl]cyclopropyl]sulfinyl-1-phenylimidazo[4,5-c]pyridin-2-yl]-1,3-thiazole
SMILESCc1nc2c(-c3cccc[n+]3C3CC3S(=O)c3cc4c(cn3)nc(-c3nccs3)n4-c3ccccc3)nn(C(C)C)c2nc1S(=O)CCCF
InChIInChI=1S/C35H33FN9O2S3/c1-21(2)45-32-31(39-22(3)35(41-32)49(46)17-9-13-36)30(42-45)25-12-7-8-15-43(25)27-18-28(27)50(47)29-19-26-24(20-38-29)40-33(34-37-14-16-48-34)44(26)23-10-5-4-6-11-23/h4-8,10-12,14-16,19-21,27-28H,9,13,17-18H2,1-3H3/q+1
InChIKeyDHTXEJXOPWFEKQ-UHFFFAOYSA-N
MW726.91 g/mol
LogP6.12
Rot. Bonds11

About 2-[6-[2-[2-[6-(3-fluoropropylsulfinyl)-5-methyl-1-propan-2-ylpyrazolo[3,4-b]pyrazin-3-yl]pyridin-1-ium-1-yl]cyclopropyl]sulfinyl-1-phenylimidazo[4,5-c]pyridin-2-yl]-1,3-thiazole

2-[6-[2-[2-[6-(3-fluoropropylsulfinyl)-5-methyl-1-propan-2-ylpyrazolo[3,4-b]pyrazin-3-yl]pyridin-1-ium-1-yl]cyclopropyl]sulfinyl-1-phenylimidazo[4,5-c]pyridin-2-yl]-1,3-thiazole (PubChem CID 123165114) has the molecular formula C35H33FN9O2S3+ and a molecular weight of 726.91 g/mol. Its IUPAC name is 2-[6-[2-[2-[6-(3-fluoropropylsulfinyl)-5-methyl-1-propan-2-ylpyrazolo[3,4-b]pyrazin-3-yl]pyridin-1-ium-1-yl]cyclopropyl]sulfinyl-1-phenylimidazo[4,5-c]pyridin-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[6-[2-[2-[6-(3-fluoropropylsulfinyl)-5-methyl-1-propan-2-ylpyrazolo[3,4-b]pyrazin-3-yl]pyridin-1-ium-1-yl]cyclopropyl]sulfinyl-1-phenylimidazo[4,5-c]pyridin-2-yl]-1,3-thiazole
PubChem CID123165114
Molecular FormulaC35H33FN9O2S3+
Molecular Weight726.91 g/mol
Exact Mass726.19
IUPAC Name2-[6-[2-[2-[6-(3-fluoropropylsulfinyl)-5-methyl-1-propan-2-ylpyrazolo[3,4-b]pyrazin-3-yl]pyridin-1-ium-1-yl]cyclopropyl]sulfinyl-1-phenylimidazo[4,5-c]pyridin-2-yl]-1,3-thiazole
SMILESCc1nc2c(-c3cccc[n+]3C3CC3S(=O)c3cc4c(cn3)nc(-c3nccs3)n4-c3ccccc3)nn(C(C)C)c2nc1S(=O)CCCF
InChIInChI=1S/C35H33FN9O2S3/c1-21(2)45-32-31(39-22(3)35(41-32)49(46)17-9-13-36)30(42-45)25-12-7-8-15-43(25)27-18-28(27)50(47)29-19-26-24(20-38-29)40-33(34-37-14-16-48-34)44(26)23-10-5-4-6-11-23/h4-8,10-12,14-16,19-21,27-28H,9,13,17-18H2,1-3H3/q+1
InChIKeyDHTXEJXOPWFEKQ-UHFFFAOYSA-N
XLogP6.12
TPSA125.22 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.91
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[6-[2-[2-[6-(3-fluoropropylsulfinyl)-5-methyl-1-propan-2-ylpyrazolo[3,4-b]pyrazin-3-yl]pyridin-1-ium-1-yl]cyclopropyl]sulfinyl-1-phenylimidazo[4,5-c]pyridin-2-yl]-1,3-thiazole with MolForge

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Related Compounds

10-(benzenesulfonyl)-N-methyl-N-(pyridin-3-ylmethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
CID 49799684
2-[7-[[2-(3-Fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1,3-thiazole
CID 11293063
US9670204, 39 N-(6-(4-((1-cyclopropyl-1H-tetrazol-5-yl)methyl)piperazin-1-yl)-2-ethylimidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methylthiazol-2-amine
CID 78428033
US20230295159, Example 17
CID 164013226
US20230295159, Example 21
CID 166933623
US20230295159, Example 18
CID 166933718
10-[2-[4-[2-Fluoro-5-(2-methyl-1,3-thiazol-4-yl)phenyl]piperazin-1-yl]ethyl]-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 16129438
5-[4-[4-[5-[(4-Fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methyl-1,3-thiazole
CID 118033616
5-[4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methyl-1,3-thiazole
CID 118034478
6-(3-Fluoropropylsulfinyl)-5-methyl-1-propan-2-yl-3-pyridin-2-ylpyrazolo[3,4-b]pyrazine
CID 118059087
6-[3-Ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
CID 121290951
2-[3-Ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-yl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine
CID 121329355

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[2-[6-(3-fluoropropylsulfinyl)-5-methyl-1-propan-2-ylpyrazolo[3,4-b]pyrazin-3-yl]pyridin-1-ium-1-yl]cyclopropyl]sulfinyl-1-phenylimidazo[4,5-c]pyridin-2-yl]-1,3-thiazole?
The IUPAC name of 2-[6-[2-[2-[6-(3-fluoropropylsulfinyl)-5-methyl-1-propan-2-ylpyrazolo[3,4-b]pyrazin-3-yl]pyridin-1-ium-1-yl]cyclopropyl]sulfinyl-1-phenylimidazo[4,5-c]pyridin-2-yl]-1,3-thiazole (CID 123165114) is 2-[6-[2-[2-[6-(3-fluoropropylsulfinyl)-5-methyl-1-propan-2-ylpyrazolo[3,4-b]pyrazin-3-yl]pyridin-1-ium-1-yl]cyclopropyl]sulfinyl-1-phenylimidazo[4,5-c]pyridin-2-yl]-1,3-thiazole.
What is the SMILES notation for 2-[6-[2-[2-[6-(3-fluoropropylsulfinyl)-5-methyl-1-propan-2-ylpyrazolo[3,4-b]pyrazin-3-yl]pyridin-1-ium-1-yl]cyclopropyl]sulfinyl-1-phenylimidazo[4,5-c]pyridin-2-yl]-1,3-thiazole?
The canonical SMILES for 2-[6-[2-[2-[6-(3-fluoropropylsulfinyl)-5-methyl-1-propan-2-ylpyrazolo[3,4-b]pyrazin-3-yl]pyridin-1-ium-1-yl]cyclopropyl]sulfinyl-1-phenylimidazo[4,5-c]pyridin-2-yl]-1,3-thiazole is Cc1nc2c(-c3cccc[n+]3C3CC3S(=O)c3cc4c(cn3)nc(-c3nccs3)n4-c3ccccc3)nn(C(C)C)c2nc1S(=O)CCCF.
What is the InChIKey of 2-[6-[2-[2-[6-(3-fluoropropylsulfinyl)-5-methyl-1-propan-2-ylpyrazolo[3,4-b]pyrazin-3-yl]pyridin-1-ium-1-yl]cyclopropyl]sulfinyl-1-phenylimidazo[4,5-c]pyridin-2-yl]-1,3-thiazole?
The InChIKey is DHTXEJXOPWFEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN9O2S3/c1-21(2)45-32-31(39-22(3)35(41-32)49(46)17-9-13-36)30(42-45)25-12-7-8-15-43(25)27-18-28(27)50(47)29-19-26-24(20-38-29)40-33(34-37-14-16-48-34)44(26)23-10-5-4-6-11-23/h4-8,10-12,14-16,19-21,27-28H,9,13,17-18H2,1-3H3/q+1.
What are the key properties of 2-[6-[2-[2-[6-(3-fluoropropylsulfinyl)-5-methyl-1-propan-2-ylpyrazolo[3,4-b]pyrazin-3-yl]pyridin-1-ium-1-yl]cyclopropyl]sulfinyl-1-phenylimidazo[4,5-c]pyridin-2-yl]-1,3-thiazole?
2-[6-[2-[2-[6-(3-fluoropropylsulfinyl)-5-methyl-1-propan-2-ylpyrazolo[3,4-b]pyrazin-3-yl]pyridin-1-ium-1-yl]cyclopropyl]sulfinyl-1-phenylimidazo[4,5-c]pyridin-2-yl]-1,3-thiazole has a molecular weight of 726.91 g/mol, XLogP of 6.12, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[2-[6-(3-fluoropropylsulfinyl)-5-methyl-1-propan-2-ylpyrazolo[3,4-b]pyrazin-3-yl]pyridin-1-ium-1-yl]cyclopropyl]sulfinyl-1-phenylimidazo[4,5-c]pyridin-2-yl]-1,3-thiazole is sourced from PubChem (CID 123165114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).