1-[5-[4-[1-(3-hydroxy-3-methylbutanoyl)-3,6-dihydro-2H-pyridin-4-yl]triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile

C27H30N10O2 — CID 139334247

About 1-[5-[4-[1-(3-hydroxy-3-methylbutanoyl)-3,6-dihydro-2H-pyridin-4-yl]triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile

1-[5-[4-[1-(3-hydroxy-3-methylbutanoyl)-3,6-dihydro-2H-pyridin-4-yl]triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 139334247) has the molecular formula C27H30N10O2 and a molecular weight of 526.61 g/mol. Its IUPAC name is 1-[5-[4-[1-(3-hydroxy-3-methylbutanoyl)-3,6-dihydro-2H-pyridin-4-yl]triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 1-[5-[4-[1-(3-hydroxy-3-methylbutanoyl)-3,6-dihydro-2H-pyridin-4-yl]triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
• PubChem CID: 139334247
• Molecular Formula: C27H30N10O2
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.26
• IUPAC Name: 1-[5-[4-[1-(3-hydroxy-3-methylbutanoyl)-3,6-dihydro-2H-pyridin-4-yl]triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
• SMILES: CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1-n1cc(C2=CCN(C(=O)CC(C)(C)O)CC2)nn1
• InChI: InChI=1S/C27H30N10O2/c1-17(2)32-21-10-24(37-26-20(14-31-37)9-18(12-28)13-30-26)29-15-23(21)36-16-22(33-34-36)19-5-7-35(8-6-19)25(38)11-27(3,4)39/h5,9-10,13-17,39H,6-8,11H2,1-4H3,(H,29,32)
• InChIKey: NKJHRYVXLCQLJG-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 150.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[1-(3-hydroxy-3-methylbutanoyl)-3,6-dihydro-2H-pyridin-4-yl]triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?

The IUPAC name of 1-[5-[4-[1-(3-hydroxy-3-methylbutanoyl)-3,6-dihydro-2H-pyridin-4-yl]triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile (CID 139334247) is 1-[5-[4-[1-(3-hydroxy-3-methylbutanoyl)-3,6-dihydro-2H-pyridin-4-yl]triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile.

What is the SMILES notation for 1-[5-[4-[1-(3-hydroxy-3-methylbutanoyl)-3,6-dihydro-2H-pyridin-4-yl]triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?

The canonical SMILES for 1-[5-[4-[1-(3-hydroxy-3-methylbutanoyl)-3,6-dihydro-2H-pyridin-4-yl]triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile is CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1-n1cc(C2=CCN(C(=O)CC(C)(C)O)CC2)nn1.

What is the InChIKey of 1-[5-[4-[1-(3-hydroxy-3-methylbutanoyl)-3,6-dihydro-2H-pyridin-4-yl]triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?

The InChIKey is NKJHRYVXLCQLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N10O2/c1-17(2)32-21-10-24(37-26-20(14-31-37)9-18(12-28)13-30-26)29-15-23(21)36-16-22(33-34-36)19-5-7-35(8-6-19)25(38)11-27(3,4)39/h5,9-10,13-17,39H,6-8,11H2,1-4H3,(H,29,32).

What are the key properties of 1-[5-[4-[1-(3-hydroxy-3-methylbutanoyl)-3,6-dihydro-2H-pyridin-4-yl]triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?

1-[5-[4-[1-(3-hydroxy-3-methylbutanoyl)-3,6-dihydro-2H-pyridin-4-yl]triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 526.61 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[1-(3-hydroxy-3-methylbutanoyl)-3,6-dihydro-2H-pyridin-4-yl]triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 139334247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).