4-(2-cyano-4-fluorophenyl)sulfanyl-6-[5-methyl-1-[(3S)-1-pyridin-2-ylpiperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile

C29H23FN8S — CID 171847296

About 4-(2-cyano-4-fluorophenyl)sulfanyl-6-[5-methyl-1-[(3S)-1-pyridin-2-ylpiperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile

4-(2-cyano-4-fluorophenyl)sulfanyl-6-[5-methyl-1-[(3S)-1-pyridin-2-ylpiperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 171847296) has the molecular formula C29H23FN8S and a molecular weight of 534.62 g/mol. Its IUPAC name is 4-(2-cyano-4-fluorophenyl)sulfanyl-6-[5-methyl-1-[(3S)-1-pyridin-2-ylpiperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(2-cyano-4-fluorophenyl)sulfanyl-6-[5-methyl-1-[(3S)-1-pyridin-2-ylpiperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 171847296
• Molecular Formula: C29H23FN8S
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.18
• IUPAC Name: 4-(2-cyano-4-fluorophenyl)sulfanyl-6-[5-methyl-1-[(3S)-1-pyridin-2-ylpiperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: Cc1c(-c2cc(Sc3ccc(F)cc3C#N)c3c(C#N)cnn3c2)cnn1[C@H]1CCCN(c2ccccn2)C1
• InChI: InChI=1S/C29H23FN8S/c1-19-25(16-35-38(19)24-5-4-10-36(18-24)28-6-2-3-9-33-28)21-12-27(29-22(14-32)15-34-37(29)17-21)39-26-8-7-23(30)11-20(26)13-31/h2-3,6-9,11-12,15-17,24H,4-5,10,18H2,1H3/t24-/m0/s1
• InChIKey: OUSDSFOIFKIPHY-DEOSSOPVSA-N
• XLogP: 5.78
• TPSA: 98.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-(2-cyano-4-fluorophenyl)sulfanyl-6-[5-methyl-1-[(3S)-1-pyridin-2-ylpiperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 171847296) is 4-(2-cyano-4-fluorophenyl)sulfanyl-6-[5-methyl-1-[(3S)-1-pyridin-2-ylpiperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

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

The canonical SMILES for 4-(2-cyano-4-fluorophenyl)sulfanyl-6-[5-methyl-1-[(3S)-1-pyridin-2-ylpiperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile is Cc1c(-c2cc(Sc3ccc(F)cc3C#N)c3c(C#N)cnn3c2)cnn1[C@H]1CCCN(c2ccccn2)C1.

What is the InChIKey of 4-(2-cyano-4-fluorophenyl)sulfanyl-6-[5-methyl-1-[(3S)-1-pyridin-2-ylpiperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is OUSDSFOIFKIPHY-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H23FN8S/c1-19-25(16-35-38(19)24-5-4-10-36(18-24)28-6-2-3-9-33-28)21-12-27(29-22(14-32)15-34-37(29)17-21)39-26-8-7-23(30)11-20(26)13-31/h2-3,6-9,11-12,15-17,24H,4-5,10,18H2,1H3/t24-/m0/s1.

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

4-(2-cyano-4-fluorophenyl)sulfanyl-6-[5-methyl-1-[(3S)-1-pyridin-2-ylpiperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 534.62 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-cyano-4-fluorophenyl)sulfanyl-6-[5-methyl-1-[(3S)-1-pyridin-2-ylpiperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 171847296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).