2-[6-[6-[6-[(3R)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyridin-4-yl]sulfanyl-3-pyridinyl]-4-[[5-[[3-cyano-4-[(5-fluoro-2-pyridinyl)sulfanyl]-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-1-yl]methyl]-2-pyridinyl]sulfanyl]-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile

C65H55FN21S3+ — CID 171848625

About 2-[6-[6-[6-[(3R)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyridin-4-yl]sulfanyl-3-pyridinyl]-4-[[5-[[3-cyano-4-[(5-fluoro-2-pyridinyl)sulfanyl]-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-1-yl]methyl]-2-pyridinyl]sulfanyl]-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile

2-[6-[6-[6-[(3R)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyridin-4-yl]sulfanyl-3-pyridinyl]-4-[[5-[[3-cyano-4-[(5-fluoro-2-pyridinyl)sulfanyl]-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-1-yl]methyl]-2-pyridinyl]sulfanyl]-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 171848625) has the molecular formula C65H55FN21S3+ and a molecular weight of 1245.50 g/mol. Its IUPAC name is 2-[6-[6-[6-[(3R)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyridin-4-yl]sulfanyl-3-pyridinyl]-4-[[5-[[3-cyano-4-[(5-fluoro-2-pyridinyl)sulfanyl]-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-1-yl]methyl]-2-pyridinyl]sulfanyl]-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[6-[6-[6-[(3R)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyridin-4-yl]sulfanyl-3-pyridinyl]-4-[[5-[[3-cyano-4-[(5-fluoro-2-pyridinyl)sulfanyl]-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-1-yl]methyl]-2-pyridinyl]sulfanyl]-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 171848625
• Molecular Formula: C65H55FN21S3+
• Molecular Weight: 1245.50 g/mol
• Exact Mass: 1244.41
• IUPAC Name: 2-[6-[6-[6-[(3R)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyridin-4-yl]sulfanyl-3-pyridinyl]-4-[[5-[[3-cyano-4-[(5-fluoro-2-pyridinyl)sulfanyl]-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-1-yl]methyl]-2-pyridinyl]sulfanyl]-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: N#Cc1cnn2cc(-c3ccc(N4CC[C@@H](N)C4)nc3)cc(Sc3ccc(-c4nn5cc(-c6cnn([C@H]7CCCNC7)c6)cc(Sc6ccc(C[n+]7cc(C#N)c8c(Sc9ccc(F)cn9)cc(-c9cnn([C@H]%10CCCNC%10)c9)cn87)cn6)c5c4C#N)cn3)c12
• InChI: InChI=1S/C65H55FN21S3/c66-50-8-12-61(76-29-50)89-56-19-45(49-28-78-84(37-49)53-4-2-15-72-31-53)38-87-64(56)47(21-68)33-82(87)32-40-5-10-59(74-23-40)90-57-18-44(48-27-77-83(36-48)52-3-1-14-71-30-52)35-86-65(57)54(22-69)62(80-86)42-7-11-60(75-25-42)88-55-17-43(34-85-63(55)46(20-67)26-79-85)41-6-9-58(73-24-41)81-16-13-51(70)39-81/h5-12,17-19,23-29,33-38,51-53,71-72H,1-4,13-16,30-32,39,70H2/q+1/t51-,52+,53+/m1/s1
• InChIKey: GVBBCLCBKGZGLJ-IKNGHIENSA-N
• XLogP: 9.81
• TPSA: 254.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.50
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-[6-[(3R)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyridin-4-yl]sulfanyl-3-pyridinyl]-4-[[5-[[3-cyano-4-[(5-fluoro-2-pyridinyl)sulfanyl]-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-1-yl]methyl]-2-pyridinyl]sulfanyl]-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 2-[6-[6-[6-[(3R)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyridin-4-yl]sulfanyl-3-pyridinyl]-4-[[5-[[3-cyano-4-[(5-fluoro-2-pyridinyl)sulfanyl]-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-1-yl]methyl]-2-pyridinyl]sulfanyl]-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 171848625) is 2-[6-[6-[6-[(3R)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyridin-4-yl]sulfanyl-3-pyridinyl]-4-[[5-[[3-cyano-4-[(5-fluoro-2-pyridinyl)sulfanyl]-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-1-yl]methyl]-2-pyridinyl]sulfanyl]-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 2-[6-[6-[6-[(3R)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyridin-4-yl]sulfanyl-3-pyridinyl]-4-[[5-[[3-cyano-4-[(5-fluoro-2-pyridinyl)sulfanyl]-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-1-yl]methyl]-2-pyridinyl]sulfanyl]-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 2-[6-[6-[6-[(3R)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyridin-4-yl]sulfanyl-3-pyridinyl]-4-[[5-[[3-cyano-4-[(5-fluoro-2-pyridinyl)sulfanyl]-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-1-yl]methyl]-2-pyridinyl]sulfanyl]-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile is N#Cc1cnn2cc(-c3ccc(N4CC[C@@H](N)C4)nc3)cc(Sc3ccc(-c4nn5cc(-c6cnn([C@H]7CCCNC7)c6)cc(Sc6ccc(C[n+]7cc(C#N)c8c(Sc9ccc(F)cn9)cc(-c9cnn([C@H]%10CCCNC%10)c9)cn87)cn6)c5c4C#N)cn3)c12.

What is the InChIKey of 2-[6-[6-[6-[(3R)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyridin-4-yl]sulfanyl-3-pyridinyl]-4-[[5-[[3-cyano-4-[(5-fluoro-2-pyridinyl)sulfanyl]-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-1-yl]methyl]-2-pyridinyl]sulfanyl]-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is GVBBCLCBKGZGLJ-IKNGHIENSA-N. The full InChI is InChI=1S/C65H55FN21S3/c66-50-8-12-61(76-29-50)89-56-19-45(49-28-78-84(37-49)53-4-2-15-72-31-53)38-87-64(56)47(21-68)33-82(87)32-40-5-10-59(74-23-40)90-57-18-44(48-27-77-83(36-48)52-3-1-14-71-30-52)35-86-65(57)54(22-69)62(80-86)42-7-11-60(75-25-42)88-55-17-43(34-85-63(55)46(20-67)26-79-85)41-6-9-58(73-24-41)81-16-13-51(70)39-81/h5-12,17-19,23-29,33-38,51-53,71-72H,1-4,13-16,30-32,39,70H2/q+1/t51-,52+,53+/m1/s1.

What are the key properties of 2-[6-[6-[6-[(3R)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyridin-4-yl]sulfanyl-3-pyridinyl]-4-[[5-[[3-cyano-4-[(5-fluoro-2-pyridinyl)sulfanyl]-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-1-yl]methyl]-2-pyridinyl]sulfanyl]-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

2-[6-[6-[6-[(3R)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyridin-4-yl]sulfanyl-3-pyridinyl]-4-[[5-[[3-cyano-4-[(5-fluoro-2-pyridinyl)sulfanyl]-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-1-yl]methyl]-2-pyridinyl]sulfanyl]-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 1245.50 g/mol, XLogP of 9.81, 15 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[6-[6-[(3R)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyridin-4-yl]sulfanyl-3-pyridinyl]-4-[[5-[[3-cyano-4-[(5-fluoro-2-pyridinyl)sulfanyl]-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-1-yl]methyl]-2-pyridinyl]sulfanyl]-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 171848625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).