1-[5-[7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrimidin-2-yl]-4-oxopyridine-3-carbonitrile

C24H19ClN8O2 — CID 134521375

About 1-[5-[7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrimidin-2-yl]-4-oxopyridine-3-carbonitrile

1-[5-[7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrimidin-2-yl]-4-oxopyridine-3-carbonitrile (PubChem CID 134521375) has the molecular formula C24H19ClN8O2 and a molecular weight of 486.92 g/mol. Its IUPAC name is 1-[5-[7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrimidin-2-yl]-4-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[5-[7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrimidin-2-yl]-4-oxopyridine-3-carbonitrile
• PubChem CID: 134521375
• Molecular Formula: C24H19ClN8O2
• Molecular Weight: 486.92 g/mol
• Exact Mass: 486.13
• IUPAC Name: 1-[5-[7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrimidin-2-yl]-4-oxopyridine-3-carbonitrile
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3cnc(-n4ccc(=O)c(C#N)c4)nc3)c3cncc(Cl)c32)C1
• InChI: InChI=1S/C24H19ClN8O2/c1-2-21(35)31-6-3-4-17(14-31)33-23-18(11-27-12-19(23)25)22(30-33)16-9-28-24(29-10-16)32-7-5-20(34)15(8-26)13-32/h2,5,7,9-13,17H,1,3-4,6,14H2/t17-/m1/s1
• InChIKey: QVCOUVUDNHCXNX-QGZVFWFLSA-N
• XLogP: 2.91
• TPSA: 122.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.92
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrimidin-2-yl]-4-oxopyridine-3-carbonitrile?

The IUPAC name of 1-[5-[7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrimidin-2-yl]-4-oxopyridine-3-carbonitrile (CID 134521375) is 1-[5-[7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrimidin-2-yl]-4-oxopyridine-3-carbonitrile.

What is the SMILES notation for 1-[5-[7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrimidin-2-yl]-4-oxopyridine-3-carbonitrile?

The canonical SMILES for 1-[5-[7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrimidin-2-yl]-4-oxopyridine-3-carbonitrile is C=CC(=O)N1CCC[C@@H](n2nc(-c3cnc(-n4ccc(=O)c(C#N)c4)nc3)c3cncc(Cl)c32)C1.

What is the InChIKey of 1-[5-[7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrimidin-2-yl]-4-oxopyridine-3-carbonitrile?

The InChIKey is QVCOUVUDNHCXNX-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H19ClN8O2/c1-2-21(35)31-6-3-4-17(14-31)33-23-18(11-27-12-19(23)25)22(30-33)16-9-28-24(29-10-16)32-7-5-20(34)15(8-26)13-32/h2,5,7,9-13,17H,1,3-4,6,14H2/t17-/m1/s1.

What are the key properties of 1-[5-[7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrimidin-2-yl]-4-oxopyridine-3-carbonitrile?

1-[5-[7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrimidin-2-yl]-4-oxopyridine-3-carbonitrile has a molecular weight of 486.92 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrimidin-2-yl]-4-oxopyridine-3-carbonitrile is sourced from PubChem (CID 134521375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).