N-(3-fluoropyridin-1-ium-4-yl)-2-[4-[6-methyl-8-[[3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]-1H-pyrazol-2-ium-2-yl]acetamide

C27H32FN10OS+3 — CID 135566615

IUPACN-(3-fluoropyridin-1-ium-4-yl)-2-[4-[6-methyl-8-[[3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]-1H-pyrazol-2-ium-2-yl]acetamide
SMILESCc1cn2c(-c3c[nH][n+](CC(=O)Nc4cc[nH+]cc4F)c3)cnc2c(Nc2cc(C[NH+]3CCC[C@@H](C)C3)ns2)n1
InChIInChI=1S/C27H29FN10OS/c1-17-4-3-7-36(12-17)15-20-8-25(40-35-20)34-26-27-30-11-23(38(27)13-18(2)32-26)19-9-31-37(14-19)16-24(39)33-22-5-6-29-10-21(22)28/h5-6,8-11,13-14,17H,3-4,7,12,15-16H2,1-2H3,(H2,29,32,33,34,35,39)/p+3/t17-/m1/s1
InChIKeyGIUIXPFMCILFBL-QGZVFWFLSA-Q
MW563.69 g/mol
LogP1.93
Rot. Bonds8

About N-(3-fluoropyridin-1-ium-4-yl)-2-[4-[6-methyl-8-[[3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]-1H-pyrazol-2-ium-2-yl]acetamide

N-(3-fluoropyridin-1-ium-4-yl)-2-[4-[6-methyl-8-[[3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]-1H-pyrazol-2-ium-2-yl]acetamide (PubChem CID 135566615) has the molecular formula C27H32FN10OS+3 and a molecular weight of 563.69 g/mol. Its IUPAC name is N-(3-fluoropyridin-1-ium-4-yl)-2-[4-[6-methyl-8-[[3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]-1H-pyrazol-2-ium-2-yl]acetamide.

Molecular Properties

Compound NameN-(3-fluoropyridin-1-ium-4-yl)-2-[4-[6-methyl-8-[[3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]-1H-pyrazol-2-ium-2-yl]acetamide
PubChem CID135566615
Molecular FormulaC27H32FN10OS+3
Molecular Weight563.69 g/mol
Exact Mass563.24
IUPAC NameN-(3-fluoropyridin-1-ium-4-yl)-2-[4-[6-methyl-8-[[3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]-1H-pyrazol-2-ium-2-yl]acetamide
SMILESCc1cn2c(-c3c[nH][n+](CC(=O)Nc4cc[nH+]cc4F)c3)cnc2c(Nc2cc(C[NH+]3CCC[C@@H](C)C3)ns2)n1
InChIInChI=1S/C27H29FN10OS/c1-17-4-3-7-36(12-17)15-20-8-25(40-35-20)34-26-27-30-11-23(38(27)13-18(2)32-26)19-9-31-37(14-19)16-24(39)33-22-5-6-29-10-21(22)28/h5-6,8-11,13-14,17H,3-4,7,12,15-16H2,1-2H3,(H2,29,32,33,34,35,39)/p+3/t17-/m1/s1
InChIKeyGIUIXPFMCILFBL-QGZVFWFLSA-Q
XLogP1.93
TPSA122.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.69
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoropyridin-1-ium-4-yl)-2-[4-[6-methyl-8-[[3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]-1H-pyrazol-2-ium-2-yl]acetamide?
The IUPAC name of N-(3-fluoropyridin-1-ium-4-yl)-2-[4-[6-methyl-8-[[3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]-1H-pyrazol-2-ium-2-yl]acetamide (CID 135566615) is N-(3-fluoropyridin-1-ium-4-yl)-2-[4-[6-methyl-8-[[3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]-1H-pyrazol-2-ium-2-yl]acetamide.
What is the SMILES notation for N-(3-fluoropyridin-1-ium-4-yl)-2-[4-[6-methyl-8-[[3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]-1H-pyrazol-2-ium-2-yl]acetamide?
The canonical SMILES for N-(3-fluoropyridin-1-ium-4-yl)-2-[4-[6-methyl-8-[[3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]-1H-pyrazol-2-ium-2-yl]acetamide is Cc1cn2c(-c3c[nH][n+](CC(=O)Nc4cc[nH+]cc4F)c3)cnc2c(Nc2cc(C[NH+]3CCC[C@@H](C)C3)ns2)n1.
What is the InChIKey of N-(3-fluoropyridin-1-ium-4-yl)-2-[4-[6-methyl-8-[[3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]-1H-pyrazol-2-ium-2-yl]acetamide?
The InChIKey is GIUIXPFMCILFBL-QGZVFWFLSA-Q. The full InChI is InChI=1S/C27H29FN10OS/c1-17-4-3-7-36(12-17)15-20-8-25(40-35-20)34-26-27-30-11-23(38(27)13-18(2)32-26)19-9-31-37(14-19)16-24(39)33-22-5-6-29-10-21(22)28/h5-6,8-11,13-14,17H,3-4,7,12,15-16H2,1-2H3,(H2,29,32,33,34,35,39)/p+3/t17-/m1/s1.
What are the key properties of N-(3-fluoropyridin-1-ium-4-yl)-2-[4-[6-methyl-8-[[3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]-1H-pyrazol-2-ium-2-yl]acetamide?
N-(3-fluoropyridin-1-ium-4-yl)-2-[4-[6-methyl-8-[[3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]-1H-pyrazol-2-ium-2-yl]acetamide has a molecular weight of 563.69 g/mol, XLogP of 1.93, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoropyridin-1-ium-4-yl)-2-[4-[6-methyl-8-[[3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]-1H-pyrazol-2-ium-2-yl]acetamide is sourced from PubChem (CID 135566615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).