1-[4-[3-cyano-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]sulfanyl-2,3-difluorophenyl]-4-(2,6-difluorophenyl)sulfanyl-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-3-carbonitrile

C44H35F4N12S2+ — CID 171847433

About 1-[4-[3-cyano-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]sulfanyl-2,3-difluorophenyl]-4-(2,6-difluorophenyl)sulfanyl-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-3-carbonitrile

1-[4-[3-cyano-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]sulfanyl-2,3-difluorophenyl]-4-(2,6-difluorophenyl)sulfanyl-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-3-carbonitrile (PubChem CID 171847433) has the molecular formula C44H35F4N12S2+ and a molecular weight of 871.97 g/mol. Its IUPAC name is 1-[4-[3-cyano-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]sulfanyl-2,3-difluorophenyl]-4-(2,6-difluorophenyl)sulfanyl-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[3-cyano-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]sulfanyl-2,3-difluorophenyl]-4-(2,6-difluorophenyl)sulfanyl-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-3-carbonitrile
• PubChem CID: 171847433
• Molecular Formula: C44H35F4N12S2+
• Molecular Weight: 871.97 g/mol
• Exact Mass: 871.25
• IUPAC Name: 1-[4-[3-cyano-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]sulfanyl-2,3-difluorophenyl]-4-(2,6-difluorophenyl)sulfanyl-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-3-carbonitrile
• SMILES: N#Cc1cnn2cc(-c3cnn([C@H]4CCCNC4)c3)cc(Sc3ccc(-[n+]4cc(C#N)c5c(Sc6c(F)cccc6F)cc(-c6cnn([C@H]7CCCNC7)c6)cn54)c(F)c3F)c12
• InChI: InChI=1S/C44H35F4N12S2/c45-34-6-1-7-35(46)44(34)62-39-13-27(31-18-54-57(23-31)33-5-3-11-52-20-33)24-60-43(39)29(15-50)25-59(60)36-8-9-37(41(48)40(36)47)61-38-12-26(21-58-42(38)28(14-49)16-55-58)30-17-53-56(22-30)32-4-2-10-51-19-32/h1,6-9,12-13,16-18,21-25,32-33,51-52H,2-5,10-11,19-20H2/q+1/t32-,33-/m0/s1
• InChIKey: BAPFLJCMGFETBP-LQJZCPKCSA-N
• XLogP: 8.04
• TPSA: 132.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.97
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-cyano-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]sulfanyl-2,3-difluorophenyl]-4-(2,6-difluorophenyl)sulfanyl-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-3-carbonitrile?

The IUPAC name of 1-[4-[3-cyano-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]sulfanyl-2,3-difluorophenyl]-4-(2,6-difluorophenyl)sulfanyl-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-3-carbonitrile (CID 171847433) is 1-[4-[3-cyano-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]sulfanyl-2,3-difluorophenyl]-4-(2,6-difluorophenyl)sulfanyl-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-3-carbonitrile.

What is the SMILES notation for 1-[4-[3-cyano-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]sulfanyl-2,3-difluorophenyl]-4-(2,6-difluorophenyl)sulfanyl-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-3-carbonitrile?

The canonical SMILES for 1-[4-[3-cyano-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]sulfanyl-2,3-difluorophenyl]-4-(2,6-difluorophenyl)sulfanyl-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-3-carbonitrile is N#Cc1cnn2cc(-c3cnn([C@H]4CCCNC4)c3)cc(Sc3ccc(-[n+]4cc(C#N)c5c(Sc6c(F)cccc6F)cc(-c6cnn([C@H]7CCCNC7)c6)cn54)c(F)c3F)c12.

What is the InChIKey of 1-[4-[3-cyano-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]sulfanyl-2,3-difluorophenyl]-4-(2,6-difluorophenyl)sulfanyl-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-3-carbonitrile?

The InChIKey is BAPFLJCMGFETBP-LQJZCPKCSA-N. The full InChI is InChI=1S/C44H35F4N12S2/c45-34-6-1-7-35(46)44(34)62-39-13-27(31-18-54-57(23-31)33-5-3-11-52-20-33)24-60-43(39)29(15-50)25-59(60)36-8-9-37(41(48)40(36)47)61-38-12-26(21-58-42(38)28(14-49)16-55-58)30-17-53-56(22-30)32-4-2-10-51-19-32/h1,6-9,12-13,16-18,21-25,32-33,51-52H,2-5,10-11,19-20H2/q+1/t32-,33-/m0/s1.

What are the key properties of 1-[4-[3-cyano-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]sulfanyl-2,3-difluorophenyl]-4-(2,6-difluorophenyl)sulfanyl-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-3-carbonitrile?

1-[4-[3-cyano-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]sulfanyl-2,3-difluorophenyl]-4-(2,6-difluorophenyl)sulfanyl-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-3-carbonitrile has a molecular weight of 871.97 g/mol, XLogP of 8.04, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-cyano-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]sulfanyl-2,3-difluorophenyl]-4-(2,6-difluorophenyl)sulfanyl-6-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 171847433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).