1-[6-[3-cyano-6-[1-[1-(2-hydroxyethyl)piperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]sulfanyl-5-fluoro-3-pyridinyl]-4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-3-carbonitrile

C49H49F2N14O2S2+ — CID 175637219

About 1-[6-[3-cyano-6-[1-[1-(2-hydroxyethyl)piperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]sulfanyl-5-fluoro-3-pyridinyl]-4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-3-carbonitrile

1-[6-[3-cyano-6-[1-[1-(2-hydroxyethyl)piperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]sulfanyl-5-fluoro-3-pyridinyl]-4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-3-carbonitrile (PubChem CID 175637219) has the molecular formula C49H49F2N14O2S2+ and a molecular weight of 968.16 g/mol. Its IUPAC name is 1-[6-[3-cyano-6-[1-[1-(2-hydroxyethyl)piperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]sulfanyl-5-fluoro-3-pyridinyl]-4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[6-[3-cyano-6-[1-[1-(2-hydroxyethyl)piperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]sulfanyl-5-fluoro-3-pyridinyl]-4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-3-carbonitrile
• PubChem CID: 175637219
• Molecular Formula: C49H49F2N14O2S2+
• Molecular Weight: 968.16 g/mol
• Exact Mass: 967.36
• IUPAC Name: 1-[6-[3-cyano-6-[1-[1-(2-hydroxyethyl)piperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]sulfanyl-5-fluoro-3-pyridinyl]-4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-3-carbonitrile
• SMILES: COCCN1CCC(n2ncc(-c3cc(Sc4ncccc4F)c4c(C#N)c[n+](-c5cnc(Sc6cc(-c7cnn(C8CCN(CCO)CC8)c7C)cn7ncc(C#N)c67)c(F)c5)n4c3)c2C)CC1
• InChI: InChI=1S/C49H49F2N14O2S2/c1-31-40(26-57-64(31)37-6-11-59(12-7-37)15-17-66)33-19-44(46-35(22-52)24-56-61(46)28-33)68-49-43(51)21-39(25-55-49)62-30-36(23-53)47-45(69-48-42(50)5-4-10-54-48)20-34(29-63(47)62)41-27-58-65(32(41)2)38-8-13-60(14-9-38)16-18-67-3/h4-5,10,19-21,24-30,37-38,66H,6-9,11-18H2,1-3H3/q+1
• InChIKey: ALPLOWNGWFZJMS-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 170.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.16
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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-[1-[1-(2-hydroxyethyl)piperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]sulfanyl-5-fluoro-3-pyridinyl]-4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-3-carbonitrile?

The IUPAC name of 1-[6-[3-cyano-6-[1-[1-(2-hydroxyethyl)piperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]sulfanyl-5-fluoro-3-pyridinyl]-4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-3-carbonitrile (CID 175637219) is 1-[6-[3-cyano-6-[1-[1-(2-hydroxyethyl)piperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]sulfanyl-5-fluoro-3-pyridinyl]-4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-3-carbonitrile.

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

The canonical SMILES for 1-[6-[3-cyano-6-[1-[1-(2-hydroxyethyl)piperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]sulfanyl-5-fluoro-3-pyridinyl]-4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-3-carbonitrile is COCCN1CCC(n2ncc(-c3cc(Sc4ncccc4F)c4c(C#N)c[n+](-c5cnc(Sc6cc(-c7cnn(C8CCN(CCO)CC8)c7C)cn7ncc(C#N)c67)c(F)c5)n4c3)c2C)CC1.

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

The InChIKey is ALPLOWNGWFZJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H49F2N14O2S2/c1-31-40(26-57-64(31)37-6-11-59(12-7-37)15-17-66)33-19-44(46-35(22-52)24-56-61(46)28-33)68-49-43(51)21-39(25-55-49)62-30-36(23-53)47-45(69-48-42(50)5-4-10-54-48)20-34(29-63(47)62)41-27-58-65(32(41)2)38-8-13-60(14-9-38)16-18-67-3/h4-5,10,19-21,24-30,37-38,66H,6-9,11-18H2,1-3H3/q+1.

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

1-[6-[3-cyano-6-[1-[1-(2-hydroxyethyl)piperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]sulfanyl-5-fluoro-3-pyridinyl]-4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-3-carbonitrile has a molecular weight of 968.16 g/mol, XLogP of 7.23, 14 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[3-cyano-6-[1-[1-(2-hydroxyethyl)piperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]sulfanyl-5-fluoro-3-pyridinyl]-4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 175637219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).