5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-chloro-1H-indazol-3-yl]-2-[(2R)-2-methylazetidin-1-yl]pyridine-3-carbonitrile

C23H18Cl3N7O — CID 167156330

About 5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-chloro-1H-indazol-3-yl]-2-[(2R)-2-methylazetidin-1-yl]pyridine-3-carbonitrile

5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-chloro-1H-indazol-3-yl]-2-[(2R)-2-methylazetidin-1-yl]pyridine-3-carbonitrile (PubChem CID 167156330) has the molecular formula C23H18Cl3N7O and a molecular weight of 514.80 g/mol. Its IUPAC name is 5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-chloro-1H-indazol-3-yl]-2-[(2R)-2-methylazetidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-chloro-1H-indazol-3-yl]-2-[(2R)-2-methylazetidin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 167156330
• Molecular Formula: C23H18Cl3N7O
• Molecular Weight: 514.80 g/mol
• Exact Mass: 513.06
• IUPAC Name: 5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-chloro-1H-indazol-3-yl]-2-[(2R)-2-methylazetidin-1-yl]pyridine-3-carbonitrile
• SMILES: C[C@@H]1CCN1c1ncc(-c2n[nH]c3cc(Cl)c(O[C@H](N)c4c(Cl)cncc4Cl)cc23)cc1C#N
• InChI: InChI=1S/C23H18Cl3N7O/c1-11-2-3-33(11)23-12(7-27)4-13(8-30-23)21-14-5-19(15(24)6-18(14)31-32-21)34-22(28)20-16(25)9-29-10-17(20)26/h4-6,8-11,22H,2-3,28H2,1H3,(H,31,32)/t11-,22+/m1/s1
• InChIKey: XYESCZNVPFVFFW-XFNZEKPQSA-N
• XLogP: 5.49
• TPSA: 116.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.80
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-chloro-1H-indazol-3-yl]-2-[(2R)-2-methylazetidin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-chloro-1H-indazol-3-yl]-2-[(2R)-2-methylazetidin-1-yl]pyridine-3-carbonitrile (CID 167156330) is 5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-chloro-1H-indazol-3-yl]-2-[(2R)-2-methylazetidin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-chloro-1H-indazol-3-yl]-2-[(2R)-2-methylazetidin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-chloro-1H-indazol-3-yl]-2-[(2R)-2-methylazetidin-1-yl]pyridine-3-carbonitrile is C[C@@H]1CCN1c1ncc(-c2n[nH]c3cc(Cl)c(O[C@H](N)c4c(Cl)cncc4Cl)cc23)cc1C#N.

What is the InChIKey of 5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-chloro-1H-indazol-3-yl]-2-[(2R)-2-methylazetidin-1-yl]pyridine-3-carbonitrile?

The InChIKey is XYESCZNVPFVFFW-XFNZEKPQSA-N. The full InChI is InChI=1S/C23H18Cl3N7O/c1-11-2-3-33(11)23-12(7-27)4-13(8-30-23)21-14-5-19(15(24)6-18(14)31-32-21)34-22(28)20-16(25)9-29-10-17(20)26/h4-6,8-11,22H,2-3,28H2,1H3,(H,31,32)/t11-,22+/m1/s1.

What are the key properties of 5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-chloro-1H-indazol-3-yl]-2-[(2R)-2-methylazetidin-1-yl]pyridine-3-carbonitrile?

5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-chloro-1H-indazol-3-yl]-2-[(2R)-2-methylazetidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 514.80 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-chloro-1H-indazol-3-yl]-2-[(2R)-2-methylazetidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 167156330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).