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

C23H21ClF2N8O2 — CID 164920882

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

(3S,4R)-4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-fluoropiperidine-1-carbonitrile (PubChem CID 164920882) has the molecular formula C23H21ClF2N8O2 and a molecular weight of 514.92 g/mol. Its IUPAC name is (3S,4R)-4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-fluoropiperidine-1-carbonitrile.

Molecular Properties

• Compound Name: (3S,4R)-4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-fluoropiperidine-1-carbonitrile
• PubChem CID: 164920882
• Molecular Formula: C23H21ClF2N8O2
• Molecular Weight: 514.92 g/mol
• Exact Mass: 514.14
• IUPAC Name: (3S,4R)-4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-fluoropiperidine-1-carbonitrile
• SMILES: Cc1c(-c2cc(OC(CO)c3ccc(F)cn3)c3c(Cl)cnn3c2)nnn1[C@@H]1CCN(C#N)C[C@@H]1F
• InChI: InChI=1S/C23H21ClF2N8O2/c1-13-22(30-31-34(13)19-4-5-32(12-27)10-17(19)26)14-6-20(23-16(24)8-29-33(23)9-14)36-21(11-35)18-3-2-15(25)7-28-18/h2-3,6-9,17,19,21,35H,4-5,10-11H2,1H3/t17-,19+,21?/m0/s1
• InChIKey: KOMUNPRWLCLMLG-FOHCZPNYSA-N
• XLogP: 3.27
• TPSA: 117.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.92
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,4R)-4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-fluoropiperidine-1-carbonitrile (CID 164920882) is (3S,4R)-4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-fluoropiperidine-1-carbonitrile.

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

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

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

The InChIKey is KOMUNPRWLCLMLG-FOHCZPNYSA-N. The full InChI is InChI=1S/C23H21ClF2N8O2/c1-13-22(30-31-34(13)19-4-5-32(12-27)10-17(19)26)14-6-20(23-16(24)8-29-33(23)9-14)36-21(11-35)18-3-2-15(25)7-28-18/h2-3,6-9,17,19,21,35H,4-5,10-11H2,1H3/t17-,19+,21?/m0/s1.

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

(3S,4R)-4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-fluoropiperidine-1-carbonitrile has a molecular weight of 514.92 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-fluoropiperidine-1-carbonitrile is sourced from PubChem (CID 164920882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).