[4-[6-(3-chloro-4-pyridinyl)-5-(2,5-difluoro-4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone

C27H23ClF2N6O2 — CID 143313591

IUPAC[4-[6-(3-chloro-4-pyridinyl)-5-(2,5-difluoro-4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone
SMILESCOc1cc(F)c(-c2ncc(N3CCN(C(=O)c4ncccc4C)CC3)nc2-c2ccncc2Cl)cc1F
InChIInChI=1S/C27H23ClF2N6O2/c1-16-4-3-6-32-24(16)27(37)36-10-8-35(9-11-36)23-15-33-25(18-12-21(30)22(38-2)13-20(18)29)26(34-23)17-5-7-31-14-19(17)28/h3-7,12-15H,8-11H2,1-2H3
InChIKeyOGDQMCPTIHFBLP-UHFFFAOYSA-N
MW536.97 g/mol
LogP4.81
Rot. Bonds5

About [4-[6-(3-chloro-4-pyridinyl)-5-(2,5-difluoro-4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone

[4-[6-(3-chloro-4-pyridinyl)-5-(2,5-difluoro-4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone (PubChem CID 143313591) has the molecular formula C27H23ClF2N6O2 and a molecular weight of 536.97 g/mol. Its IUPAC name is [4-[6-(3-chloro-4-pyridinyl)-5-(2,5-difluoro-4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[6-(3-chloro-4-pyridinyl)-5-(2,5-difluoro-4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone
PubChem CID143313591
Molecular FormulaC27H23ClF2N6O2
Molecular Weight536.97 g/mol
Exact Mass536.15
IUPAC Name[4-[6-(3-chloro-4-pyridinyl)-5-(2,5-difluoro-4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone
SMILESCOc1cc(F)c(-c2ncc(N3CCN(C(=O)c4ncccc4C)CC3)nc2-c2ccncc2Cl)cc1F
InChIInChI=1S/C27H23ClF2N6O2/c1-16-4-3-6-32-24(16)27(37)36-10-8-35(9-11-36)23-15-33-25(18-12-21(30)22(38-2)13-20(18)29)26(34-23)17-5-7-31-14-19(17)28/h3-7,12-15H,8-11H2,1-2H3
InChIKeyOGDQMCPTIHFBLP-UHFFFAOYSA-N
XLogP4.81
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.97
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(3-chloro-4-pyridinyl)-5-(2,5-difluoro-4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone?
The IUPAC name of [4-[6-(3-chloro-4-pyridinyl)-5-(2,5-difluoro-4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone (CID 143313591) is [4-[6-(3-chloro-4-pyridinyl)-5-(2,5-difluoro-4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone.
What is the SMILES notation for [4-[6-(3-chloro-4-pyridinyl)-5-(2,5-difluoro-4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone?
The canonical SMILES for [4-[6-(3-chloro-4-pyridinyl)-5-(2,5-difluoro-4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone is COc1cc(F)c(-c2ncc(N3CCN(C(=O)c4ncccc4C)CC3)nc2-c2ccncc2Cl)cc1F.
What is the InChIKey of [4-[6-(3-chloro-4-pyridinyl)-5-(2,5-difluoro-4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone?
The InChIKey is OGDQMCPTIHFBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF2N6O2/c1-16-4-3-6-32-24(16)27(37)36-10-8-35(9-11-36)23-15-33-25(18-12-21(30)22(38-2)13-20(18)29)26(34-23)17-5-7-31-14-19(17)28/h3-7,12-15H,8-11H2,1-2H3.
What are the key properties of [4-[6-(3-chloro-4-pyridinyl)-5-(2,5-difluoro-4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone?
[4-[6-(3-chloro-4-pyridinyl)-5-(2,5-difluoro-4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone has a molecular weight of 536.97 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(3-chloro-4-pyridinyl)-5-(2,5-difluoro-4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 143313591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).