(3S,4S)-4-[4-[3-chloro-4-[(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile

C24H24ClFN8O3 — CID 164920690

About (3S,4S)-4-[4-[3-chloro-4-[(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile

(3S,4S)-4-[4-[3-chloro-4-[(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile (PubChem CID 164920690) has the molecular formula C24H24ClFN8O3 and a molecular weight of 526.96 g/mol. Its IUPAC name is (3S,4S)-4-[4-[3-chloro-4-[(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile.

Molecular Properties

• Compound Name: (3S,4S)-4-[4-[3-chloro-4-[(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile
• PubChem CID: 164920690
• Molecular Formula: C24H24ClFN8O3
• Molecular Weight: 526.96 g/mol
• Exact Mass: 526.16
• IUPAC Name: (3S,4S)-4-[4-[3-chloro-4-[(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile
• SMILES: Cc1c(-c2cc(OC[C@@](C)(O)c3ccc(F)cn3)c3c(Cl)cnn3c2)nnn1[C@H]1CCN(C#N)C[C@@H]1O
• InChI: InChI=1S/C24H24ClFN8O3/c1-14-22(30-31-34(14)18-5-6-32(13-27)11-19(18)35)15-7-20(23-17(25)9-29-33(23)10-15)37-12-24(2,36)21-4-3-16(26)8-28-21/h3-4,7-10,18-19,35-36H,5-6,11-12H2,1-2H3/t18-,19-,24+/m0/s1
• InChIKey: HGIYCGJDSYVWFA-AXHZCLLHSA-N
• XLogP: 2.46
• TPSA: 137.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.96
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[4-[3-chloro-4-[(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile?

The IUPAC name of (3S,4S)-4-[4-[3-chloro-4-[(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile (CID 164920690) is (3S,4S)-4-[4-[3-chloro-4-[(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile.

What is the SMILES notation for (3S,4S)-4-[4-[3-chloro-4-[(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile?

The canonical SMILES for (3S,4S)-4-[4-[3-chloro-4-[(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile is Cc1c(-c2cc(OC[C@@](C)(O)c3ccc(F)cn3)c3c(Cl)cnn3c2)nnn1[C@H]1CCN(C#N)C[C@@H]1O.

What is the InChIKey of (3S,4S)-4-[4-[3-chloro-4-[(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile?

The InChIKey is HGIYCGJDSYVWFA-AXHZCLLHSA-N. The full InChI is InChI=1S/C24H24ClFN8O3/c1-14-22(30-31-34(14)18-5-6-32(13-27)11-19(18)35)15-7-20(23-17(25)9-29-33(23)10-15)37-12-24(2,36)21-4-3-16(26)8-28-21/h3-4,7-10,18-19,35-36H,5-6,11-12H2,1-2H3/t18-,19-,24+/m0/s1.

What are the key properties of (3S,4S)-4-[4-[3-chloro-4-[(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile?

(3S,4S)-4-[4-[3-chloro-4-[(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile has a molecular weight of 526.96 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-4-[4-[3-chloro-4-[(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile is sourced from PubChem (CID 164920690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).