1-[6-[3-cyano-6-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-4-yl]sulfanyl-5-fluoro-3-pyridinyl]-4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-1-ium-3-carbonitrile

C44H33F2N12O2S2+ — CID 175637820

About 1-[6-[3-cyano-6-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-4-yl]sulfanyl-5-fluoro-3-pyridinyl]-4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-1-ium-3-carbonitrile

1-[6-[3-cyano-6-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-4-yl]sulfanyl-5-fluoro-3-pyridinyl]-4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-1-ium-3-carbonitrile (PubChem CID 175637820) has the molecular formula C44H33F2N12O2S2+ and a molecular weight of 863.96 g/mol. Its IUPAC name is 1-[6-[3-cyano-6-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-4-yl]sulfanyl-5-fluoro-3-pyridinyl]-4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-1-ium-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[6-[3-cyano-6-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-4-yl]sulfanyl-5-fluoro-3-pyridinyl]-4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-1-ium-3-carbonitrile
• PubChem CID: 175637820
• Molecular Formula: C44H33F2N12O2S2+
• Molecular Weight: 863.96 g/mol
• Exact Mass: 863.23
• IUPAC Name: 1-[6-[3-cyano-6-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-4-yl]sulfanyl-5-fluoro-3-pyridinyl]-4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-1-ium-3-carbonitrile
• SMILES: N#Cc1cnn2cc(-c3ccc(N4CC[C@H](O)C4)nc3)cc(Sc3ncc(-[n+]4cc(C#N)c5c(Sc6ncccc6F)cc(-c6ccc(N7CC[C@@H](O)C7)nc6)cn54)cc3F)c12
• InChI: InChI=1S/C44H33F2N12O2S2/c45-35-2-1-9-49-43(35)62-38-13-29(27-4-6-40(51-18-27)55-11-8-34(60)25-55)22-58-42(38)31(16-48)23-57(58)32-14-36(46)44(52-20-32)61-37-12-28(21-56-41(37)30(15-47)19-53-56)26-3-5-39(50-17-26)54-10-7-33(59)24-54/h1-6,9,12-14,17-23,33-34,59-60H,7-8,10-11,24-25H2/q+1/t33-,34+/m0/s1
• InChIKey: VDDSSLZZOZINQC-SZAHLOSFSA-N
• XLogP: 6.24
• TPSA: 171.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.96
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[6-[3-cyano-6-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-4-yl]sulfanyl-5-fluoro-3-pyridinyl]-4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-1-ium-3-carbonitrile (CID 175637820) is 1-[6-[3-cyano-6-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-4-yl]sulfanyl-5-fluoro-3-pyridinyl]-4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-1-ium-3-carbonitrile.

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

The canonical SMILES for 1-[6-[3-cyano-6-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-4-yl]sulfanyl-5-fluoro-3-pyridinyl]-4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-1-ium-3-carbonitrile is N#Cc1cnn2cc(-c3ccc(N4CC[C@H](O)C4)nc3)cc(Sc3ncc(-[n+]4cc(C#N)c5c(Sc6ncccc6F)cc(-c6ccc(N7CC[C@@H](O)C7)nc6)cn54)cc3F)c12.

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

The InChIKey is VDDSSLZZOZINQC-SZAHLOSFSA-N. The full InChI is InChI=1S/C44H33F2N12O2S2/c45-35-2-1-9-49-43(35)62-38-13-29(27-4-6-40(51-18-27)55-11-8-34(60)25-55)22-58-42(38)31(16-48)23-57(58)32-14-36(46)44(52-20-32)61-37-12-28(21-56-41(37)30(15-47)19-53-56)26-3-5-39(50-17-26)54-10-7-33(59)24-54/h1-6,9,12-14,17-23,33-34,59-60H,7-8,10-11,24-25H2/q+1/t33-,34+/m0/s1.

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

1-[6-[3-cyano-6-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-4-yl]sulfanyl-5-fluoro-3-pyridinyl]-4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-1-ium-3-carbonitrile has a molecular weight of 863.96 g/mol, XLogP of 6.24, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[3-cyano-6-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-4-yl]sulfanyl-5-fluoro-3-pyridinyl]-4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 175637820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).