[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

IUPAC[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
SMILESCC(Oc1ccc2[nH]nc(-c3cnc(N4CCN(C(=O)N5CCN(C)CC5)CC4)c(F)c3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=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)
InChIKeyIXFYZQURXRVKMV-UHFFFAOYSA-N
MW613.53 g/mol
LogP5.10
Rot. Bonds5

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 CID174222938
Molecular FormulaC29H31Cl2FN8O2
Molecular Weight613.53 g/mol
Exact Mass612.19
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
SMILESCC(Oc1ccc2[nH]nc(-c3cnc(N4CCN(C(=O)N5CCN(C)CC5)CC4)c(F)c3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=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)
InChIKeyIXFYZQURXRVKMV-UHFFFAOYSA-N
XLogP5.10
TPSA93.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.53
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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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).