[4-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3-fluoro-2-pyridinyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone

C29H31Cl2FN8O2 — CID 174222938

About [4-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3-fluoro-2-pyridinyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone

[4-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3-fluoro-2-pyridinyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 174222938) has the molecular formula C29H31Cl2FN8O2 and a molecular weight of 613.53 g/mol. Its IUPAC name is [4-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3-fluoro-2-pyridinyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3-fluoro-2-pyridinyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 174222938
• Molecular Formula: C29H31Cl2FN8O2
• Molecular Weight: 613.53 g/mol
• Exact Mass: 612.19
• IUPAC Name: [4-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3-fluoro-2-pyridinyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CC(Oc1ccc2[nH]nc(-c3cnc(N4CCN(C(=O)N5CCN(C)CC5)CC4)c(F)c3)c2c1)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C29H31Cl2FN8O2/c1-18(26-22(30)16-33-17-23(26)31)42-20-3-4-25-21(14-20)27(36-35-25)19-13-24(32)28(34-15-19)38-9-11-40(12-10-38)29(41)39-7-5-37(2)6-8-39/h3-4,13-18H,5-12H2,1-2H3,(H,35,36)
• InChIKey: IXFYZQURXRVKMV-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 93.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.53
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3-fluoro-2-pyridinyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [4-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3-fluoro-2-pyridinyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone (CID 174222938) is [4-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3-fluoro-2-pyridinyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3-fluoro-2-pyridinyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [4-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3-fluoro-2-pyridinyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone is CC(Oc1ccc2[nH]nc(-c3cnc(N4CCN(C(=O)N5CCN(C)CC5)CC4)c(F)c3)c2c1)c1c(Cl)cncc1Cl.

What is the InChIKey of [4-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3-fluoro-2-pyridinyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is IXFYZQURXRVKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2FN8O2/c1-18(26-22(30)16-33-17-23(26)31)42-20-3-4-25-21(14-20)27(36-35-25)19-13-24(32)28(34-15-19)38-9-11-40(12-10-38)29(41)39-7-5-37(2)6-8-39/h3-4,13-18H,5-12H2,1-2H3,(H,35,36).

What are the key properties of [4-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3-fluoro-2-pyridinyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone?

[4-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3-fluoro-2-pyridinyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 613.53 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3-fluoro-2-pyridinyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 174222938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).