N-[[5-[(Z)-2-[5-[1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]-2-morpholin-4-ylethanamine

C29H32ClFN6O2 — CID 135298088

About N-[[5-[(Z)-2-[5-[1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]-2-morpholin-4-ylethanamine

N-[[5-[(Z)-2-[5-[1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]-2-morpholin-4-ylethanamine (PubChem CID 135298088) has the molecular formula C29H32ClFN6O2 and a molecular weight of 551.07 g/mol. Its IUPAC name is N-[[5-[(Z)-2-[5-[1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]-2-morpholin-4-ylethanamine.

Molecular Properties

• Compound Name: N-[[5-[(Z)-2-[5-[1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]-2-morpholin-4-ylethanamine
• PubChem CID: 135298088
• Molecular Formula: C29H32ClFN6O2
• Molecular Weight: 551.07 g/mol
• Exact Mass: 550.23
• IUPAC Name: N-[[5-[(Z)-2-[5-[1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]-2-morpholin-4-ylethanamine
• SMILES: Cc1cncc(Cl)c1C(C)Oc1ccc2[nH]nc(/C(F)=C/c3ccc(CNCCN4CCOCC4)nc3)c2c1
• InChI: InChI=1S/C29H32ClFN6O2/c1-19-15-33-18-25(30)28(19)20(2)39-23-5-6-27-24(14-23)29(36-35-27)26(31)13-21-3-4-22(34-16-21)17-32-7-8-37-9-11-38-12-10-37/h3-6,13-16,18,20,32H,7-12,17H2,1-2H3,(H,35,36)/b26-13-
• InChIKey: NRBOLFGGHKFLJP-ZMFRSBBQSA-N
• XLogP: 5.34
• TPSA: 88.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.07
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(Z)-2-[5-[1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]-2-morpholin-4-ylethanamine?

The IUPAC name of N-[[5-[(Z)-2-[5-[1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]-2-morpholin-4-ylethanamine (CID 135298088) is N-[[5-[(Z)-2-[5-[1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]-2-morpholin-4-ylethanamine.

What is the SMILES notation for N-[[5-[(Z)-2-[5-[1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]-2-morpholin-4-ylethanamine?

The canonical SMILES for N-[[5-[(Z)-2-[5-[1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]-2-morpholin-4-ylethanamine is Cc1cncc(Cl)c1C(C)Oc1ccc2[nH]nc(/C(F)=C/c3ccc(CNCCN4CCOCC4)nc3)c2c1.

What is the InChIKey of N-[[5-[(Z)-2-[5-[1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]-2-morpholin-4-ylethanamine?

The InChIKey is NRBOLFGGHKFLJP-ZMFRSBBQSA-N. The full InChI is InChI=1S/C29H32ClFN6O2/c1-19-15-33-18-25(30)28(19)20(2)39-23-5-6-27-24(14-23)29(36-35-27)26(31)13-21-3-4-22(34-16-21)17-32-7-8-37-9-11-38-12-10-37/h3-6,13-16,18,20,32H,7-12,17H2,1-2H3,(H,35,36)/b26-13-.

What are the key properties of N-[[5-[(Z)-2-[5-[1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]-2-morpholin-4-ylethanamine?

N-[[5-[(Z)-2-[5-[1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]-2-morpholin-4-ylethanamine has a molecular weight of 551.07 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[(Z)-2-[5-[1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]-2-morpholin-4-ylethanamine is sourced from PubChem (CID 135298088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).