5-[(1R)-1-(3-chloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(dimethoxymethyl)-3-pyridinyl]-2-fluoroethenyl]-1-(oxan-2-yl)indazole

C29H30ClFN4O4 — CID 134593957

About 5-[(1R)-1-(3-chloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(dimethoxymethyl)-3-pyridinyl]-2-fluoroethenyl]-1-(oxan-2-yl)indazole

5-[(1R)-1-(3-chloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(dimethoxymethyl)-3-pyridinyl]-2-fluoroethenyl]-1-(oxan-2-yl)indazole (PubChem CID 134593957) has the molecular formula C29H30ClFN4O4 and a molecular weight of 553.03 g/mol. Its IUPAC name is 5-[(1R)-1-(3-chloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(dimethoxymethyl)-3-pyridinyl]-2-fluoroethenyl]-1-(oxan-2-yl)indazole.

Molecular Properties

• Compound Name: 5-[(1R)-1-(3-chloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(dimethoxymethyl)-3-pyridinyl]-2-fluoroethenyl]-1-(oxan-2-yl)indazole
• PubChem CID: 134593957
• Molecular Formula: C29H30ClFN4O4
• Molecular Weight: 553.03 g/mol
• Exact Mass: 552.19
• IUPAC Name: 5-[(1R)-1-(3-chloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(dimethoxymethyl)-3-pyridinyl]-2-fluoroethenyl]-1-(oxan-2-yl)indazole
• SMILES: COC(OC)c1ccc(/C(F)=C/c2nn(C3CCCCO3)c3ccc(O[C@H](C)c4ccncc4Cl)cc23)cn1
• InChI: InChI=1S/C29H30ClFN4O4/c1-18(21-11-12-32-17-23(21)30)39-20-8-10-27-22(14-20)26(34-35(27)28-6-4-5-13-38-28)15-24(31)19-7-9-25(33-16-19)29(36-2)37-3/h7-12,14-18,28-29H,4-6,13H2,1-3H3/b24-15-/t18-,28?/m1/s1
• InChIKey: MWBCIEAJKASGKG-QLDVFQFTSA-N
• XLogP: 7.08
• TPSA: 80.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.03
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[(1R)-1-(3-chloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(dimethoxymethyl)-3-pyridinyl]-2-fluoroethenyl]-1-(oxan-2-yl)indazole?

The IUPAC name of 5-[(1R)-1-(3-chloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(dimethoxymethyl)-3-pyridinyl]-2-fluoroethenyl]-1-(oxan-2-yl)indazole (CID 134593957) is 5-[(1R)-1-(3-chloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(dimethoxymethyl)-3-pyridinyl]-2-fluoroethenyl]-1-(oxan-2-yl)indazole.

What is the SMILES notation for 5-[(1R)-1-(3-chloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(dimethoxymethyl)-3-pyridinyl]-2-fluoroethenyl]-1-(oxan-2-yl)indazole?

The canonical SMILES for 5-[(1R)-1-(3-chloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(dimethoxymethyl)-3-pyridinyl]-2-fluoroethenyl]-1-(oxan-2-yl)indazole is COC(OC)c1ccc(/C(F)=C/c2nn(C3CCCCO3)c3ccc(O[C@H](C)c4ccncc4Cl)cc23)cn1.

What is the InChIKey of 5-[(1R)-1-(3-chloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(dimethoxymethyl)-3-pyridinyl]-2-fluoroethenyl]-1-(oxan-2-yl)indazole?

The InChIKey is MWBCIEAJKASGKG-QLDVFQFTSA-N. The full InChI is InChI=1S/C29H30ClFN4O4/c1-18(21-11-12-32-17-23(21)30)39-20-8-10-27-22(14-20)26(34-35(27)28-6-4-5-13-38-28)15-24(31)19-7-9-25(33-16-19)29(36-2)37-3/h7-12,14-18,28-29H,4-6,13H2,1-3H3/b24-15-/t18-,28?/m1/s1.

What are the key properties of 5-[(1R)-1-(3-chloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(dimethoxymethyl)-3-pyridinyl]-2-fluoroethenyl]-1-(oxan-2-yl)indazole?

5-[(1R)-1-(3-chloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(dimethoxymethyl)-3-pyridinyl]-2-fluoroethenyl]-1-(oxan-2-yl)indazole has a molecular weight of 553.03 g/mol, XLogP of 7.08, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-1-(3-chloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(dimethoxymethyl)-3-pyridinyl]-2-fluoroethenyl]-1-(oxan-2-yl)indazole is sourced from PubChem (CID 134593957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).