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

C26H22ClN7O2 — CID 134521416

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

4-[4-[4-amino-7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]phenoxy]pyridine-3-carbonitrile (PubChem CID 134521416) has the molecular formula C26H22ClN7O2 and a molecular weight of 499.96 g/mol. Its IUPAC name is 4-[4-[4-amino-7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]phenoxy]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[4-amino-7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]phenoxy]pyridine-3-carbonitrile
• PubChem CID: 134521416
• Molecular Formula: C26H22ClN7O2
• Molecular Weight: 499.96 g/mol
• Exact Mass: 499.15
• IUPAC Name: 4-[4-[4-amino-7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]phenoxy]pyridine-3-carbonitrile
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccncc4C#N)cc3)c3c(N)ncc(Cl)c32)C1
• InChI: InChI=1S/C26H22ClN7O2/c1-2-22(35)33-11-3-4-18(15-33)34-25-20(27)14-31-26(29)23(25)24(32-34)16-5-7-19(8-6-16)36-21-9-10-30-13-17(21)12-28/h2,5-10,13-14,18H,1,3-4,11,15H2,(H2,29,31)/t18-/m1/s1
• InChIKey: KCLBLAJVXAPZID-GOSISDBHSA-N
• XLogP: 4.74
• TPSA: 122.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.96
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-[4-amino-7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]phenoxy]pyridine-3-carbonitrile (CID 134521416) is 4-[4-[4-amino-7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]phenoxy]pyridine-3-carbonitrile.

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

The canonical SMILES for 4-[4-[4-amino-7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]phenoxy]pyridine-3-carbonitrile is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccncc4C#N)cc3)c3c(N)ncc(Cl)c32)C1.

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

The InChIKey is KCLBLAJVXAPZID-GOSISDBHSA-N. The full InChI is InChI=1S/C26H22ClN7O2/c1-2-22(35)33-11-3-4-18(15-33)34-25-20(27)14-31-26(29)23(25)24(32-34)16-5-7-19(8-6-16)36-21-9-10-30-13-17(21)12-28/h2,5-10,13-14,18H,1,3-4,11,15H2,(H2,29,31)/t18-/m1/s1.

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

4-[4-[4-amino-7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]phenoxy]pyridine-3-carbonitrile has a molecular weight of 499.96 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-amino-7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]phenoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 134521416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).