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

C23H22ClFN8O3 — CID 164920487

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

(3S,4S)-4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile (PubChem CID 164920487) has the molecular formula C23H22ClFN8O3 and a molecular weight of 512.93 g/mol. Its IUPAC name is (3S,4S)-4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]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-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile
• PubChem CID: 164920487
• Molecular Formula: C23H22ClFN8O3
• Molecular Weight: 512.93 g/mol
• Exact Mass: 512.15
• IUPAC Name: (3S,4S)-4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile
• SMILES: Cc1c(-c2cc(OC(CO)c3ccc(F)cn3)c3c(Cl)cnn3c2)nnn1[C@H]1CCN(C#N)C[C@@H]1O
• InChI: InChI=1S/C23H22ClFN8O3/c1-13-22(29-30-33(13)18-4-5-31(12-26)10-19(18)35)14-6-20(23-16(24)8-28-32(23)9-14)36-21(11-34)17-3-2-15(25)7-27-17/h2-3,6-9,18-19,21,34-35H,4-5,10-11H2,1H3/t18-,19-,21?/m0/s1
• InChIKey: HXEBPYOYGFXARR-CHEUHSMRSA-N
• XLogP: 2.29
• TPSA: 137.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.93
LogP ≤ 5	2.29
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-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]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-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile (CID 164920487) is (3S,4S)-4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]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-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]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-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile is Cc1c(-c2cc(OC(CO)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-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile?

The InChIKey is HXEBPYOYGFXARR-CHEUHSMRSA-N. The full InChI is InChI=1S/C23H22ClFN8O3/c1-13-22(29-30-33(13)18-4-5-31(12-26)10-19(18)35)14-6-20(23-16(24)8-28-32(23)9-14)36-21(11-34)17-3-2-15(25)7-27-17/h2-3,6-9,18-19,21,34-35H,4-5,10-11H2,1H3/t18-,19-,21?/m0/s1.

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

(3S,4S)-4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile has a molecular weight of 512.93 g/mol, XLogP of 2.29, 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-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile is sourced from PubChem (CID 164920487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).