1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(3H-pyrrol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone

C24H24ClFN6O2 — CID 71272923

IUPAC1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(3H-pyrrol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(C4=NC=CC4)c4cccnc43)C(C)C2)c(F)cc1Cl
InChIInChI=1S/C24H24ClFN6O2/c1-15-13-30(20-12-21(34-2)17(25)11-18(20)26)9-10-31(15)22(33)14-32-24-16(5-3-8-28-24)23(29-32)19-6-4-7-27-19/h3-5,7-8,11-12,15H,6,9-10,13-14H2,1-2H3
InChIKeyGMYTUPZGTYDAPN-UHFFFAOYSA-N
MW482.95 g/mol
LogP3.68
Rot. Bonds5

About 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(3H-pyrrol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone

1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(3H-pyrrol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone (PubChem CID 71272923) has the molecular formula C24H24ClFN6O2 and a molecular weight of 482.95 g/mol. Its IUPAC name is 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(3H-pyrrol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(3H-pyrrol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
PubChem CID71272923
Molecular FormulaC24H24ClFN6O2
Molecular Weight482.95 g/mol
Exact Mass482.16
IUPAC Name1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(3H-pyrrol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(C4=NC=CC4)c4cccnc43)C(C)C2)c(F)cc1Cl
InChIInChI=1S/C24H24ClFN6O2/c1-15-13-30(20-12-21(34-2)17(25)11-18(20)26)9-10-31(15)22(33)14-32-24-16(5-3-8-28-24)23(29-32)19-6-4-7-27-19/h3-5,7-8,11-12,15H,6,9-10,13-14H2,1-2H3
InChIKeyGMYTUPZGTYDAPN-UHFFFAOYSA-N
XLogP3.68
TPSA75.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.95
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(3H-pyrrol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(3H-pyrrol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone (CID 71272923) is 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(3H-pyrrol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(3H-pyrrol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(3H-pyrrol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3nc(C4=NC=CC4)c4cccnc43)C(C)C2)c(F)cc1Cl.
What is the InChIKey of 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(3H-pyrrol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
The InChIKey is GMYTUPZGTYDAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6O2/c1-15-13-30(20-12-21(34-2)17(25)11-18(20)26)9-10-31(15)22(33)14-32-24-16(5-3-8-28-24)23(29-32)19-6-4-7-27-19/h3-5,7-8,11-12,15H,6,9-10,13-14H2,1-2H3.
What are the key properties of 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(3H-pyrrol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(3H-pyrrol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone has a molecular weight of 482.95 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(3H-pyrrol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone is sourced from PubChem (CID 71272923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).