4-[4-[3-(3-amino-3-methylbut-1-ynyl)-4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile

C28H30FN9O2 — CID 177310906

About 4-[4-[3-(3-amino-3-methylbut-1-ynyl)-4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile

4-[4-[3-(3-amino-3-methylbut-1-ynyl)-4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile (PubChem CID 177310906) has the molecular formula C28H30FN9O2 and a molecular weight of 543.61 g/mol. Its IUPAC name is 4-[4-[3-(3-amino-3-methylbut-1-ynyl)-4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[3-(3-amino-3-methylbut-1-ynyl)-4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile
• PubChem CID: 177310906
• Molecular Formula: C28H30FN9O2
• Molecular Weight: 543.61 g/mol
• Exact Mass: 543.25
• IUPAC Name: 4-[4-[3-(3-amino-3-methylbut-1-ynyl)-4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile
• SMILES: Cc1c(-c2cc(O[C@H](CO)c3ccc(F)cn3)c3c(C#CC(C)(C)N)cnn3c2)nnn1C1CCN(C#N)CC1
• InChI: InChI=1S/C28H30FN9O2/c1-18-26(34-35-38(18)22-7-10-36(17-30)11-8-22)20-12-24(40-25(16-39)23-5-4-21(29)14-32-23)27-19(6-9-28(2,3)31)13-33-37(27)15-20/h4-5,12-15,22,25,39H,7-8,10-11,16,31H2,1-3H3/t25-/m1/s1
• InChIKey: MBFXYFGWIIOUAJ-RUZDIDTESA-N
• XLogP: 2.75
• TPSA: 143.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.61
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-[3-(3-amino-3-methylbut-1-ynyl)-4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile (CID 177310906) is 4-[4-[3-(3-amino-3-methylbut-1-ynyl)-4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile.

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

The canonical SMILES for 4-[4-[3-(3-amino-3-methylbut-1-ynyl)-4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile is Cc1c(-c2cc(O[C@H](CO)c3ccc(F)cn3)c3c(C#CC(C)(C)N)cnn3c2)nnn1C1CCN(C#N)CC1.

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

The InChIKey is MBFXYFGWIIOUAJ-RUZDIDTESA-N. The full InChI is InChI=1S/C28H30FN9O2/c1-18-26(34-35-38(18)22-7-10-36(17-30)11-8-22)20-12-24(40-25(16-39)23-5-4-21(29)14-32-23)27-19(6-9-28(2,3)31)13-33-37(27)15-20/h4-5,12-15,22,25,39H,7-8,10-11,16,31H2,1-3H3/t25-/m1/s1.

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

4-[4-[3-(3-amino-3-methylbut-1-ynyl)-4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile has a molecular weight of 543.61 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(3-amino-3-methylbut-1-ynyl)-4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile is sourced from PubChem (CID 177310906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).